(2S)-2-(benzylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride

C17H20ClNO — CID 155254846

IUPAC(2S)-2-(benzylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride
SMILESCc1ccc(C(=O)[C@H](C)NCc2ccccc2)cc1.Cl
InChIInChI=1S/C17H19NO.ClH/c1-13-8-10-16(11-9-13)17(19)14(2)18-12-15-6-4-3-5-7-15;/h3-11,14,18H,12H2,1-2H3;1H/t14-;/m0./s1
InChIKeyVVZXDZKHNXHQNR-UQKRIMTDSA-N
MW289.81 g/mol
LogP3.78
Rot. Bonds5

About (2S)-2-(benzylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride

(2S)-2-(benzylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride (PubChem CID 155254846) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is (2S)-2-(benzylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(benzylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride
PubChem CID155254846
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name(2S)-2-(benzylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride
SMILESCc1ccc(C(=O)[C@H](C)NCc2ccccc2)cc1.Cl
InChIInChI=1S/C17H19NO.ClH/c1-13-8-10-16(11-9-13)17(19)14(2)18-12-15-6-4-3-5-7-15;/h3-11,14,18H,12H2,1-2H3;1H/t14-;/m0./s1
InChIKeyVVZXDZKHNXHQNR-UQKRIMTDSA-N
XLogP3.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(benzylamino)-1-(4-fluorophenyl)propan-1-one
CID 82100447
1-(4-ethylphenyl)-2-[(4-methylphenyl)methylamino]propan-1-one
CID 82100240
2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one;hydrochloride
CID 165361609
2-(benzylamino)-1-[4-(dimethylamino)phenyl]propan-1-one;hydrochloride
CID 172677364
2-(benzylamino)-1-(4-tert-butylphenyl)propan-1-one
CID 82100631
2-[(4-methoxyphenyl)methylamino]-1-(4-methylphenyl)propan-1-one
CID 82100112
(2S)-2-[(4-methylphenyl)methylamino]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 8002682
(2R)-2-(benzylamino)propanoyl chloride
CID 166639498
1-(4-ethylphenyl)-2-[(4-fluorophenyl)methylamino]propan-1-one
CID 82100239
4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]butanoic acid
CID 82100127
(2R)-2-(benzylamino)-2-(4-methylphenyl)acetic acid
CID 10587129
(2S)-1-(4-hydroxyphenyl)-2-(2-phenylethylamino)propan-1-one
CID 69303201

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride?
The IUPAC name of (2S)-2-(benzylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride (CID 155254846) is (2S)-2-(benzylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-(benzylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-(benzylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride is Cc1ccc(C(=O)[C@H](C)NCc2ccccc2)cc1.Cl.
What is the InChIKey of (2S)-2-(benzylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride?
The InChIKey is VVZXDZKHNXHQNR-UQKRIMTDSA-N. The full InChI is InChI=1S/C17H19NO.ClH/c1-13-8-10-16(11-9-13)17(19)14(2)18-12-15-6-4-3-5-7-15;/h3-11,14,18H,12H2,1-2H3;1H/t14-;/m0./s1.
What are the key properties of (2S)-2-(benzylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride?
(2S)-2-(benzylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride has a molecular weight of 289.81 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 155254846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).