3-amino-1-(3-chlorophenyl)-2-methyl-3-phenylpropan-1-one

C16H16ClNO — CID 116599007

IUPAC3-amino-1-(3-chlorophenyl)-2-methyl-3-phenylpropan-1-one
SMILESCC(C(=O)c1cccc(Cl)c1)C(N)c1ccccc1
InChIInChI=1S/C16H16ClNO/c1-11(15(18)12-6-3-2-4-7-12)16(19)13-8-5-9-14(17)10-13/h2-11,15H,18H2,1H3
InChIKeyXKFSVZCXPPPBBP-UHFFFAOYSA-N
MW273.76 g/mol
LogP3.86
Rot. Bonds4

About 3-amino-1-(3-chlorophenyl)-2-methyl-3-phenylpropan-1-one

3-amino-1-(3-chlorophenyl)-2-methyl-3-phenylpropan-1-one (PubChem CID 116599007) has the molecular formula C16H16ClNO and a molecular weight of 273.76 g/mol. Its IUPAC name is 3-amino-1-(3-chlorophenyl)-2-methyl-3-phenylpropan-1-one.

Molecular Properties

Compound Name3-amino-1-(3-chlorophenyl)-2-methyl-3-phenylpropan-1-one
PubChem CID116599007
Molecular FormulaC16H16ClNO
Molecular Weight273.76 g/mol
Exact Mass273.09
IUPAC Name3-amino-1-(3-chlorophenyl)-2-methyl-3-phenylpropan-1-one
SMILESCC(C(=O)c1cccc(Cl)c1)C(N)c1ccccc1
InChIInChI=1S/C16H16ClNO/c1-11(15(18)12-6-3-2-4-7-12)16(19)13-8-5-9-14(17)10-13/h2-11,15H,18H2,1H3
InChIKeyXKFSVZCXPPPBBP-UHFFFAOYSA-N
XLogP3.86
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-1-(3-chlorophenyl)propan-1-one
CID 58665961
3-amino-1-(3,4-difluorophenyl)-2-methyl-3-phenylpropan-1-one
CID 116598880
2-amino-1-(3-chlorophenyl)-3-phenylpropane-1,3-dione
CID 142644017
3-amino-1-(2-chloro-5-fluorophenyl)-2-methyl-3-phenylpropan-1-one
CID 105396542
(2R,3S)-3-amino-1-(4-methoxyphenyl)-2-methyl-3-phenylpropan-1-one
CID 10635675
3-chloro-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]benzamide
CID 40648027
1-(3-chlorophenyl)ethanone;1-(3-chlorophenyl)-2-methylpropan-1-one
CID 157068093
3-amino-N-(2,5-dichlorophenyl)-2-methyl-3-phenylpropanamide
CID 80546727
4-[3-(difluoromethyl)phenyl]-2,3-dimethyl-4-oxobutanoic acid
CID 113329072
3-amino-1-(2,3-dimethylphenyl)-2-methyl-3-phenylpropan-1-one
CID 116598935
(2S)-2-[(S)-amino(phenyl)methyl]-3-methylbutanoic acid
CID 102133379
(2S,3S)-3-amino-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 2762309

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-chlorophenyl)-2-methyl-3-phenylpropan-1-one?
The IUPAC name of 3-amino-1-(3-chlorophenyl)-2-methyl-3-phenylpropan-1-one (CID 116599007) is 3-amino-1-(3-chlorophenyl)-2-methyl-3-phenylpropan-1-one.
What is the SMILES notation for 3-amino-1-(3-chlorophenyl)-2-methyl-3-phenylpropan-1-one?
The canonical SMILES for 3-amino-1-(3-chlorophenyl)-2-methyl-3-phenylpropan-1-one is CC(C(=O)c1cccc(Cl)c1)C(N)c1ccccc1.
What is the InChIKey of 3-amino-1-(3-chlorophenyl)-2-methyl-3-phenylpropan-1-one?
The InChIKey is XKFSVZCXPPPBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO/c1-11(15(18)12-6-3-2-4-7-12)16(19)13-8-5-9-14(17)10-13/h2-11,15H,18H2,1H3.
What are the key properties of 3-amino-1-(3-chlorophenyl)-2-methyl-3-phenylpropan-1-one?
3-amino-1-(3-chlorophenyl)-2-methyl-3-phenylpropan-1-one has a molecular weight of 273.76 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-chlorophenyl)-2-methyl-3-phenylpropan-1-one is sourced from PubChem (CID 116599007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).