(1S)-3-methyl-1-(3-phenoxyphenyl)butan-1-amine;hydrochloride

C17H22ClNO — CID 171220068

IUPAC(1S)-3-methyl-1-(3-phenoxyphenyl)butan-1-amine;hydrochloride
SMILESCC(C)C[C@H](N)c1cccc(Oc2ccccc2)c1.Cl
InChIInChI=1S/C17H21NO.ClH/c1-13(2)11-17(18)14-7-6-10-16(12-14)19-15-8-4-3-5-9-15;/h3-10,12-13,17H,11,18H2,1-2H3;1H/t17-;/m0./s1
InChIKeyIRZYRVWMVLPZIZ-LMOVPXPDSA-N
MW291.82 g/mol
LogP4.95
Rot. Bonds5

About (1S)-3-methyl-1-(3-phenoxyphenyl)butan-1-amine;hydrochloride

(1S)-3-methyl-1-(3-phenoxyphenyl)butan-1-amine;hydrochloride (PubChem CID 171220068) has the molecular formula C17H22ClNO and a molecular weight of 291.82 g/mol. Its IUPAC name is (1S)-3-methyl-1-(3-phenoxyphenyl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-3-methyl-1-(3-phenoxyphenyl)butan-1-amine;hydrochloride
PubChem CID171220068
Molecular FormulaC17H22ClNO
Molecular Weight291.82 g/mol
Exact Mass291.14
IUPAC Name(1S)-3-methyl-1-(3-phenoxyphenyl)butan-1-amine;hydrochloride
SMILESCC(C)C[C@H](N)c1cccc(Oc2ccccc2)c1.Cl
InChIInChI=1S/C17H21NO.ClH/c1-13(2)11-17(18)14-7-6-10-16(12-14)19-15-8-4-3-5-9-15;/h3-10,12-13,17H,11,18H2,1-2H3;1H/t17-;/m0./s1
InChIKeyIRZYRVWMVLPZIZ-LMOVPXPDSA-N
XLogP4.95
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.82
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-3-methyl-1-(3-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171230868
(1R)-2-fluoro-1-(3-phenoxyphenyl)ethanamine;hydrochloride
CID 171220046
(1R)-1-(3,4-diphenoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171198444
(1S)-1-(3,4-diphenoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171217962
(1R)-1-[3-(difluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride
CID 171206124
3-methyl-1-(3-phenoxyphenyl)butan-1-ol
CID 63893717
(1R)-1-(3-phenoxyphenyl)propane-1,3-diamine
CID 171200508
(1R)-3-methyl-1-phenylbutan-1-amine
CID 2496575
(1S)-3,3,3-trifluoro-1-(3-phenoxyphenyl)propan-1-amine;hydrochloride
CID 171220071
(1S)-2-cyclopropyl-1-(3-phenoxyphenyl)ethanamine;hydrochloride
CID 171220070
(1R)-2,2-dimethyl-1-(3-phenoxyphenyl)propan-1-amine;hydrochloride
CID 171246480
(3R)-3-amino-3-(3-phenoxyphenyl)propanenitrile
CID 171260327

Frequently Asked Questions

What is the IUPAC name of (1S)-3-methyl-1-(3-phenoxyphenyl)butan-1-amine;hydrochloride?
The IUPAC name of (1S)-3-methyl-1-(3-phenoxyphenyl)butan-1-amine;hydrochloride (CID 171220068) is (1S)-3-methyl-1-(3-phenoxyphenyl)butan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-3-methyl-1-(3-phenoxyphenyl)butan-1-amine;hydrochloride?
The canonical SMILES for (1S)-3-methyl-1-(3-phenoxyphenyl)butan-1-amine;hydrochloride is CC(C)C[C@H](N)c1cccc(Oc2ccccc2)c1.Cl.
What is the InChIKey of (1S)-3-methyl-1-(3-phenoxyphenyl)butan-1-amine;hydrochloride?
The InChIKey is IRZYRVWMVLPZIZ-LMOVPXPDSA-N. The full InChI is InChI=1S/C17H21NO.ClH/c1-13(2)11-17(18)14-7-6-10-16(12-14)19-15-8-4-3-5-9-15;/h3-10,12-13,17H,11,18H2,1-2H3;1H/t17-;/m0./s1.
What are the key properties of (1S)-3-methyl-1-(3-phenoxyphenyl)butan-1-amine;hydrochloride?
(1S)-3-methyl-1-(3-phenoxyphenyl)butan-1-amine;hydrochloride has a molecular weight of 291.82 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-methyl-1-(3-phenoxyphenyl)butan-1-amine;hydrochloride is sourced from PubChem (CID 171220068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).