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4-[3-(cycloheptylamino)butyl]phenol

ChemBase ID: 341443
Molecular Formular: C17H27NO
Molecular Mass: 261.40238
Monoisotopic Mass: 261.20926449
SMILES and InChIs

SMILES:
N(C1CCCCCC1)C(CCc1ccc(cc1)O)C
Canonical SMILES:
CC(NC1CCCCCC1)CCc1ccc(cc1)O
InChI:
InChI=1S/C17H27NO/c1-14(18-16-6-4-2-3-5-7-16)8-9-15-10-12-17(19)13-11-15/h10-14,16,18-19H,2-9H2,1H3
InChIKey:
YHRYIXVPDSZPQF-UHFFFAOYSA-N

Cite this record

CBID:341443 http://www.chembase.cn/molecule-341443.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[3-(cycloheptylamino)butyl]phenol
IUPAC Traditional name
4-[3-(cycloheptylamino)butyl]phenol
Synonyms
4-[3-(cycloheptylamino)butyl]phenol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 14020399 external link Add to cart
Data Source Data ID Price
ChemBridge
14020399 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 10.157206  H Acceptors
H Donor LogD (pH = 5.5) 1.3840082 
LogD (pH = 7.4) 1.6347808  Log P 3.7063637 
Molar Refractivity 80.6769 cm3 Polarizability 31.946398 Å3
Polar Surface Area 32.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.19  LOG S -3.1 
Polar Surface Area 32.26 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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