(1S)-1-(3-phenylmethoxyphenyl)butane-1,4-diamine;hydrochloride

C17H23ClN2O — CID 171230857

IUPAC(1S)-1-(3-phenylmethoxyphenyl)butane-1,4-diamine;hydrochloride
SMILESCl.NCCC[C@H](N)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C17H22N2O.ClH/c18-11-5-10-17(19)15-8-4-9-16(12-15)20-13-14-6-2-1-3-7-14;/h1-4,6-9,12,17H,5,10-11,13,18-19H2;1H/t17-;/m0./s1
InChIKeyMAQXKQKHQIKCIP-LMOVPXPDSA-N
MW306.84 g/mol
LogP3.43
Rot. Bonds7

About (1S)-1-(3-phenylmethoxyphenyl)butane-1,4-diamine;hydrochloride

(1S)-1-(3-phenylmethoxyphenyl)butane-1,4-diamine;hydrochloride (PubChem CID 171230857) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is (1S)-1-(3-phenylmethoxyphenyl)butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3-phenylmethoxyphenyl)butane-1,4-diamine;hydrochloride
PubChem CID171230857
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC Name(1S)-1-(3-phenylmethoxyphenyl)butane-1,4-diamine;hydrochloride
SMILESCl.NCCC[C@H](N)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C17H22N2O.ClH/c18-11-5-10-17(19)15-8-4-9-16(12-15)20-13-14-6-2-1-3-7-14;/h1-4,6-9,12,17H,5,10-11,13,18-19H2;1H/t17-;/m0./s1
InChIKeyMAQXKQKHQIKCIP-LMOVPXPDSA-N
XLogP3.43
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(3-phenylmethoxyphenyl)pentane-1,5-diamine
CID 171211255
(1R)-1-(3-phenylmethoxyphenyl)propane-1,3-diamine
CID 171211251
(1R)-1-(4-phenylmethoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171211160
(1S)-1-(3-phenylmethoxyphenyl)butan-1-amine
CID 139719271
(1R)-4,4,4-trifluoro-1-(3-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171211275
(2R)-2-amino-2-(3-phenylmethoxyphenyl)ethanol
CID 66515455
(1S)-3-methyl-1-(3-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171230868
1-(3-phenylmethoxyphenyl)but-3-yn-1-amine
CID 105077619
(1S)-2,2-dimethyl-1-(3-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171243477
(1R)-2-cyclopropyl-1-(3-phenylmethoxyphenyl)ethanamine
CID 171211270
(1R)-1-[3-(difluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride
CID 171206110
3-phenyl-2-(3-phenylmethoxyphenyl)propan-1-amine
CID 83973248

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-phenylmethoxyphenyl)butane-1,4-diamine;hydrochloride?
The IUPAC name of (1S)-1-(3-phenylmethoxyphenyl)butane-1,4-diamine;hydrochloride (CID 171230857) is (1S)-1-(3-phenylmethoxyphenyl)butane-1,4-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-(3-phenylmethoxyphenyl)butane-1,4-diamine;hydrochloride?
The canonical SMILES for (1S)-1-(3-phenylmethoxyphenyl)butane-1,4-diamine;hydrochloride is Cl.NCCC[C@H](N)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of (1S)-1-(3-phenylmethoxyphenyl)butane-1,4-diamine;hydrochloride?
The InChIKey is MAQXKQKHQIKCIP-LMOVPXPDSA-N. The full InChI is InChI=1S/C17H22N2O.ClH/c18-11-5-10-17(19)15-8-4-9-16(12-15)20-13-14-6-2-1-3-7-14;/h1-4,6-9,12,17H,5,10-11,13,18-19H2;1H/t17-;/m0./s1.
What are the key properties of (1S)-1-(3-phenylmethoxyphenyl)butane-1,4-diamine;hydrochloride?
(1S)-1-(3-phenylmethoxyphenyl)butane-1,4-diamine;hydrochloride has a molecular weight of 306.84 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-phenylmethoxyphenyl)butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 171230857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).