1-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-3-(4-nitrophenyl)propan-2-one

C19H22N2O3 — CID 153439947

IUPAC1-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-3-(4-nitrophenyl)propan-2-one
SMILESCc1ccc(C[C@@H](C)NCC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H22N2O3/c1-14-3-5-16(6-4-14)11-15(2)20-13-19(22)12-17-7-9-18(10-8-17)21(23)24/h3-10,15,20H,11-13H2,1-2H3/t15-/m1/s1
InChIKeyYKKQRZIUFPTQGB-OAHLLOKOSA-N
MW326.40 g/mol
LogP3.24
Rot. Bonds8

About 1-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-3-(4-nitrophenyl)propan-2-one

1-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-3-(4-nitrophenyl)propan-2-one (PubChem CID 153439947) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-3-(4-nitrophenyl)propan-2-one.

Molecular Properties

Compound Name1-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-3-(4-nitrophenyl)propan-2-one
PubChem CID153439947
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name1-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-3-(4-nitrophenyl)propan-2-one
SMILESCc1ccc(C[C@@H](C)NCC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H22N2O3/c1-14-3-5-16(6-4-14)11-15(2)20-13-19(22)12-17-7-9-18(10-8-17)21(23)24/h3-10,15,20H,11-13H2,1-2H3/t15-/m1/s1
InChIKeyYKKQRZIUFPTQGB-OAHLLOKOSA-N
XLogP3.24
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-3-(4-nitrophenyl)propan-2-one 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

2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone
CID 61077720
1-(4-nitrophenyl)-N-propan-2-ylpropan-2-amine;hydrobromide
CID 171150478
4-(4-nitrophenyl)-3-oxobutanoic acid
CID 90710883
3-hydroxy-1-(4-nitrophenyl)butan-2-one
CID 90923881
1-(4-methylphenyl)-3-[4-(2-methylpropyl)phenyl]propan-2-one
CID 159697261
(2R)-2-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one
CID 130433876
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
N-[(2R)-2-hydroxypropyl]-2-(4-nitrophenyl)acetamide
CID 83058575
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
2-[(4-nitrophenyl)methylamino]propanamide
CID 43402378
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-3-(4-nitrophenyl)propan-2-one?
The IUPAC name of 1-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-3-(4-nitrophenyl)propan-2-one (CID 153439947) is 1-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-3-(4-nitrophenyl)propan-2-one.
What is the SMILES notation for 1-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-3-(4-nitrophenyl)propan-2-one?
The canonical SMILES for 1-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-3-(4-nitrophenyl)propan-2-one is Cc1ccc(C[C@@H](C)NCC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-3-(4-nitrophenyl)propan-2-one?
The InChIKey is YKKQRZIUFPTQGB-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-14-3-5-16(6-4-14)11-15(2)20-13-19(22)12-17-7-9-18(10-8-17)21(23)24/h3-10,15,20H,11-13H2,1-2H3/t15-/m1/s1.
What are the key properties of 1-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-3-(4-nitrophenyl)propan-2-one?
1-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-3-(4-nitrophenyl)propan-2-one has a molecular weight of 326.40 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-1-(4-methylphenyl)propan-2-yl]amino]-3-(4-nitrophenyl)propan-2-one is sourced from PubChem (CID 153439947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).