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37806-45-4 molecular structure
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[4-(butan-2-yloxy)phenyl]methanamine

ChemBase ID: 308233
Molecular Formular: C11H17NO
Molecular Mass: 179.25878
Monoisotopic Mass: 179.13101417
SMILES and InChIs

SMILES:
O(c1ccc(cc1)CN)C(CC)C
Canonical SMILES:
CCC(Oc1ccc(cc1)CN)C
InChI:
InChI=1S/C11H17NO/c1-3-9(2)13-11-6-4-10(8-12)5-7-11/h4-7,9H,3,8,12H2,1-2H3
InChIKey:
VXHRYPZJJPDUDF-UHFFFAOYSA-N

Cite this record

CBID:308233 http://www.chembase.cn/molecule-308233.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(butan-2-yloxy)phenyl]methanamine
IUPAC Traditional name
[4-(sec-butoxy)phenyl]methanamine
Synonyms
(4-sec-butoxybenzyl)amine
CAS Number
37806-45-4
MDL Number
MFCD10686591

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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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.75088793  LogD (pH = 7.4) 0.18639868 
Log P 2.2372484  Molar Refractivity 54.686 cm3
Polarizability 21.75883 Å3 Polar Surface Area 35.25 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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