1-(3-chloro-4-methylphenyl)-2-phenylbutan-1-amine

C17H20ClN — CID 107561754

IUPAC1-(3-chloro-4-methylphenyl)-2-phenylbutan-1-amine
SMILESCCC(c1ccccc1)C(N)c1ccc(C)c(Cl)c1
InChIInChI=1S/C17H20ClN/c1-3-15(13-7-5-4-6-8-13)17(19)14-10-9-12(2)16(18)11-14/h4-11,15,17H,3,19H2,1-2H3
InChIKeyJPWKVZQZEQTTSK-UHFFFAOYSA-N
MW273.81 g/mol
LogP4.84
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-2-phenylbutan-1-amine

1-(3-chloro-4-methylphenyl)-2-phenylbutan-1-amine (PubChem CID 107561754) has the molecular formula C17H20ClN and a molecular weight of 273.81 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-2-phenylbutan-1-amine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-2-phenylbutan-1-amine
PubChem CID107561754
Molecular FormulaC17H20ClN
Molecular Weight273.81 g/mol
Exact Mass273.13
IUPAC Name1-(3-chloro-4-methylphenyl)-2-phenylbutan-1-amine
SMILESCCC(c1ccccc1)C(N)c1ccc(C)c(Cl)c1
InChIInChI=1S/C17H20ClN/c1-3-15(13-7-5-4-6-8-13)17(19)14-10-9-12(2)16(18)11-14/h4-11,15,17H,3,19H2,1-2H3
InChIKeyJPWKVZQZEQTTSK-UHFFFAOYSA-N
XLogP4.84
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.81
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-chloro-4-methylphenyl)-2-phenylbutan-1-ol
CID 107562241
(1S,2R)-1-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-2-ol
CID 171267982
1-(3-chloro-4-methylphenyl)-2,2-difluoroethanamine
CID 103946952
1-(3-chloro-4-methylphenyl)-2-phenylethanamine
CID 55162176
1-(3-bromo-4-ethoxyphenyl)-2-phenylbutan-1-amine
CID 104657253
(1R,2S)-1-amino-1-(3-chloro-4-methylphenyl)pentan-2-ol;hydrochloride
CID 171262306
1-(3,4-dichlorophenyl)-2-phenylbutan-1-ol
CID 55197519
(1R)-1-(3-chloro-4-methylphenyl)-3,3-difluoropropan-1-amine
CID 131561553
2-amino-1-(3-chloro-4-methylphenyl)-3-phenylpropan-1-ol
CID 106817793
(3-chloro-4-methylphenyl)-(3-ethoxyphenyl)methanamine
CID 105022224
1-(3-chloro-4-methylphenyl)-2-(2-methylphenyl)sulfanylethanamine
CID 107560396
[1-(3,4-dimethylphenyl)-2-phenylbutyl]hydrazine
CID 105300257

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-2-phenylbutan-1-amine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-2-phenylbutan-1-amine (CID 107561754) is 1-(3-chloro-4-methylphenyl)-2-phenylbutan-1-amine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-2-phenylbutan-1-amine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-2-phenylbutan-1-amine is CCC(c1ccccc1)C(N)c1ccc(C)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-2-phenylbutan-1-amine?
The InChIKey is JPWKVZQZEQTTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN/c1-3-15(13-7-5-4-6-8-13)17(19)14-10-9-12(2)16(18)11-14/h4-11,15,17H,3,19H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-2-phenylbutan-1-amine?
1-(3-chloro-4-methylphenyl)-2-phenylbutan-1-amine has a molecular weight of 273.81 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-2-phenylbutan-1-amine is sourced from PubChem (CID 107561754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).