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919018-27-2 molecular structure
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3-[(3-methylpiperidin-1-yl)methyl]aniline

ChemBase ID: 308306
Molecular Formular: C13H20N2
Molecular Mass: 204.3113
Monoisotopic Mass: 204.16264865
SMILES and InChIs

SMILES:
N1(Cc2cc(N)ccc2)CC(CCC1)C
Canonical SMILES:
CC1CCCN(C1)Cc1cccc(c1)N
InChI:
InChI=1S/C13H20N2/c1-11-4-3-7-15(9-11)10-12-5-2-6-13(14)8-12/h2,5-6,8,11H,3-4,7,9-10,14H2,1H3
InChIKey:
FBNVXAZXOQRQHJ-UHFFFAOYSA-N

Cite this record

CBID:308306 http://www.chembase.cn/molecule-308306.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3-methylpiperidin-1-yl)methyl]aniline
IUPAC Traditional name
3-[(3-methylpiperidin-1-yl)methyl]aniline
Synonyms
3-[(3-methyl-1-piperidinyl)methyl]aniline
CAS Number
919018-27-2
MDL Number
MFCD08690176

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1336476  LogD (pH = 7.4) -0.03122271 
Log P 2.3010557  Molar Refractivity 65.9147 cm3
Polarizability 25.195429 Å3 Polar Surface Area 29.26 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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