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

C18H24ClNO — CID 171230868

IUPAC(1S)-3-methyl-1-(3-phenylmethoxyphenyl)butan-1-amine;hydrochloride
SMILESCC(C)C[C@H](N)c1cccc(OCc2ccccc2)c1.Cl
InChIInChI=1S/C18H23NO.ClH/c1-14(2)11-18(19)16-9-6-10-17(12-16)20-13-15-7-4-3-5-8-15;/h3-10,12,14,18H,11,13,19H2,1-2H3;1H/t18-;/m0./s1
InChIKeyBDQFCPSOYNSCRI-FERBBOLQSA-N
MW305.85 g/mol
LogP4.73
Rot. Bonds6

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

(1S)-3-methyl-1-(3-phenylmethoxyphenyl)butan-1-amine;hydrochloride (PubChem CID 171230868) has the molecular formula C18H24ClNO and a molecular weight of 305.85 g/mol. Its IUPAC name is (1S)-3-methyl-1-(3-phenylmethoxyphenyl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-3-methyl-1-(3-phenylmethoxyphenyl)butan-1-amine;hydrochloride
PubChem CID171230868
Molecular FormulaC18H24ClNO
Molecular Weight305.85 g/mol
Exact Mass305.15
IUPAC Name(1S)-3-methyl-1-(3-phenylmethoxyphenyl)butan-1-amine;hydrochloride
SMILESCC(C)C[C@H](N)c1cccc(OCc2ccccc2)c1.Cl
InChIInChI=1S/C18H23NO.ClH/c1-14(2)11-18(19)16-9-6-10-17(12-16)20-13-15-7-4-3-5-8-15;/h3-10,12,14,18H,11,13,19H2,1-2H3;1H/t18-;/m0./s1
InChIKeyBDQFCPSOYNSCRI-FERBBOLQSA-N
XLogP4.73
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-3-methyl-1-(3-phenoxyphenyl)butan-1-amine;hydrochloride
CID 171220068
(1S)-1-(3-phenylmethoxyphenyl)butan-1-amine
CID 139719271
(2R)-2-amino-2-(3-phenylmethoxyphenyl)ethanol
CID 66515455
(1R)-1-(3-phenylmethoxyphenyl)propane-1,3-diamine
CID 171211251
(1S)-1-(3-phenylmethoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171230857
(1S,2R)-1-amino-1-(3-phenylmethoxyphenyl)propan-2-ol
CID 171270166
(1S)-2,2-dimethyl-1-(3-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171243477
(1R)-4,4,4-trifluoro-1-(3-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171211275
(1R)-1-(3-phenylmethoxyphenyl)pentane-1,5-diamine
CID 171211255
1-(3-phenylmethoxyphenyl)but-3-yn-1-amine
CID 105077619
(1R)-2-cyclopropyl-1-(3-phenylmethoxyphenyl)ethanamine
CID 171211270
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171210418

Frequently Asked Questions

What is the IUPAC name of (1S)-3-methyl-1-(3-phenylmethoxyphenyl)butan-1-amine;hydrochloride?
The IUPAC name of (1S)-3-methyl-1-(3-phenylmethoxyphenyl)butan-1-amine;hydrochloride (CID 171230868) is (1S)-3-methyl-1-(3-phenylmethoxyphenyl)butan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-3-methyl-1-(3-phenylmethoxyphenyl)butan-1-amine;hydrochloride?
The canonical SMILES for (1S)-3-methyl-1-(3-phenylmethoxyphenyl)butan-1-amine;hydrochloride is CC(C)C[C@H](N)c1cccc(OCc2ccccc2)c1.Cl.
What is the InChIKey of (1S)-3-methyl-1-(3-phenylmethoxyphenyl)butan-1-amine;hydrochloride?
The InChIKey is BDQFCPSOYNSCRI-FERBBOLQSA-N. The full InChI is InChI=1S/C18H23NO.ClH/c1-14(2)11-18(19)16-9-6-10-17(12-16)20-13-15-7-4-3-5-8-15;/h3-10,12,14,18H,11,13,19H2,1-2H3;1H/t18-;/m0./s1.
What are the key properties of (1S)-3-methyl-1-(3-phenylmethoxyphenyl)butan-1-amine;hydrochloride?
(1S)-3-methyl-1-(3-phenylmethoxyphenyl)butan-1-amine;hydrochloride has a molecular weight of 305.85 g/mol, XLogP of 4.73, 6 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-phenylmethoxyphenyl)butan-1-amine;hydrochloride is sourced from PubChem (CID 171230868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).