3-amino-4-anilino-4-(4-chlorophenyl)butan-2-one;hydrochloride

C16H18Cl2N2O — CID 70257960

IUPAC3-amino-4-anilino-4-(4-chlorophenyl)butan-2-one;hydrochloride
SMILESCC(=O)C(N)C(Nc1ccccc1)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C16H17ClN2O.ClH/c1-11(20)15(18)16(12-7-9-13(17)10-8-12)19-14-5-3-2-4-6-14;/h2-10,15-16,19H,18H2,1H3;1H
InChIKeyKIJTYYHEGOHJPY-UHFFFAOYSA-N
MW325.24 g/mol
LogP3.83
Rot. Bonds5

About 3-amino-4-anilino-4-(4-chlorophenyl)butan-2-one;hydrochloride

3-amino-4-anilino-4-(4-chlorophenyl)butan-2-one;hydrochloride (PubChem CID 70257960) has the molecular formula C16H18Cl2N2O and a molecular weight of 325.24 g/mol. Its IUPAC name is 3-amino-4-anilino-4-(4-chlorophenyl)butan-2-one;hydrochloride.

Molecular Properties

Compound Name3-amino-4-anilino-4-(4-chlorophenyl)butan-2-one;hydrochloride
PubChem CID70257960
Molecular FormulaC16H18Cl2N2O
Molecular Weight325.24 g/mol
Exact Mass324.08
IUPAC Name3-amino-4-anilino-4-(4-chlorophenyl)butan-2-one;hydrochloride
SMILESCC(=O)C(N)C(Nc1ccccc1)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C16H17ClN2O.ClH/c1-11(20)15(18)16(12-7-9-13(17)10-8-12)19-14-5-3-2-4-6-14;/h2-10,15-16,19H,18H2,1H3;1H
InChIKeyKIJTYYHEGOHJPY-UHFFFAOYSA-N
XLogP3.83
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-amino-4-anilino-4-(4-chlorophenyl)butan-2-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-anilino-1-(4-chlorophenyl)-2-methylpentan-3-one
CID 73442196
tert-butyl (2R,3S)-3-anilino-3-(4-chlorophenyl)-2-methylpropanoate
CID 101435643
dimethyl 2-[(R)-(4-chloroanilino)-phenylmethyl]propanedioate
CID 804005
diethyl 2-[anilino-(4-chlorophenyl)methyl]butanedioate
CID 16753203
2-[anilino(phenyl)methyl]-3-oxobutanoic acid
CID 57120250
(2S)-2-anilino-2-(4-chlorophenyl)acetate
CID 7148177
(3R,4R)-4-anilino-1-tert-butylsulfinyl-4-(4-chlorophenyl)-3-methylbutan-2-one
CID 102167728
methyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-chloroanilino)-3-phenylpropanoate
CID 27001668
N-[(1S,2S)-2-(benzhydrylideneamino)-1-(4-chlorophenyl)-2-phenylethyl]aniline
CID 27153311
methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate
CID 11780569
1-(4-chlorophenyl)-3-[(1R,2R)-1,2-diphenyl-2-(phenylcarbamoylamino)ethyl]urea
CID 54084890
2-anilinopropanoic acid;hydrochloride
CID 19096756

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-anilino-4-(4-chlorophenyl)butan-2-one;hydrochloride?
The IUPAC name of 3-amino-4-anilino-4-(4-chlorophenyl)butan-2-one;hydrochloride (CID 70257960) is 3-amino-4-anilino-4-(4-chlorophenyl)butan-2-one;hydrochloride.
What is the SMILES notation for 3-amino-4-anilino-4-(4-chlorophenyl)butan-2-one;hydrochloride?
The canonical SMILES for 3-amino-4-anilino-4-(4-chlorophenyl)butan-2-one;hydrochloride is CC(=O)C(N)C(Nc1ccccc1)c1ccc(Cl)cc1.Cl.
What is the InChIKey of 3-amino-4-anilino-4-(4-chlorophenyl)butan-2-one;hydrochloride?
The InChIKey is KIJTYYHEGOHJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O.ClH/c1-11(20)15(18)16(12-7-9-13(17)10-8-12)19-14-5-3-2-4-6-14;/h2-10,15-16,19H,18H2,1H3;1H.
What are the key properties of 3-amino-4-anilino-4-(4-chlorophenyl)butan-2-one;hydrochloride?
3-amino-4-anilino-4-(4-chlorophenyl)butan-2-one;hydrochloride has a molecular weight of 325.24 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-anilino-4-(4-chlorophenyl)butan-2-one;hydrochloride is sourced from PubChem (CID 70257960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).