3-[2-(4-methylphenyl)ethylamino]-1-(3-nitrophenyl)propan-1-one

C18H20N2O3 — CID 110177834

IUPAC3-[2-(4-methylphenyl)ethylamino]-1-(3-nitrophenyl)propan-1-one
SMILESCc1ccc(CCNCCC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H20N2O3/c1-14-5-7-15(8-6-14)9-11-19-12-10-18(21)16-3-2-4-17(13-16)20(22)23/h2-8,13,19H,9-12H2,1H3
InChIKeyNFWPRELNJLVPTM-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.31
Rot. Bonds8

About 3-[2-(4-methylphenyl)ethylamino]-1-(3-nitrophenyl)propan-1-one

3-[2-(4-methylphenyl)ethylamino]-1-(3-nitrophenyl)propan-1-one (PubChem CID 110177834) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)ethylamino]-1-(3-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)ethylamino]-1-(3-nitrophenyl)propan-1-one
PubChem CID110177834
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name3-[2-(4-methylphenyl)ethylamino]-1-(3-nitrophenyl)propan-1-one
SMILESCc1ccc(CCNCCC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H20N2O3/c1-14-5-7-15(8-6-14)9-11-19-12-10-18(21)16-3-2-4-17(13-16)20(22)23/h2-8,13,19H,9-12H2,1H3
InChIKeyNFWPRELNJLVPTM-UHFFFAOYSA-N
XLogP3.31
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-(4-methylphenyl)ethylamino]-1-(3-nitrophenyl)propan-1-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

1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one
CID 100817189
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
1-(3-nitrophenyl)hexan-1-one
CID 12026868
N'-(4-methylbenzoyl)-3-nitrobenzohydrazide
CID 4506110
(4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269465
methyl 5-(3-nitrophenyl)-5-oxo-2,2-bis(trifluoromethyl)pentanoate
CID 73292480
4-bromo-1-(3-nitrophenyl)butan-1-one
CID 146315331
N-ethyl-3-[2-(4-nitrophenyl)ethylamino]propanamide
CID 62325144
2-(3-hydroxypropylamino)-1-(3-nitrophenyl)ethanone
CID 82101589
3-nitro-N-(4-propylphenyl)benzamide
CID 8803025
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenyl)ethylamino]-1-(3-nitrophenyl)propan-1-one?
The IUPAC name of 3-[2-(4-methylphenyl)ethylamino]-1-(3-nitrophenyl)propan-1-one (CID 110177834) is 3-[2-(4-methylphenyl)ethylamino]-1-(3-nitrophenyl)propan-1-one.
What is the SMILES notation for 3-[2-(4-methylphenyl)ethylamino]-1-(3-nitrophenyl)propan-1-one?
The canonical SMILES for 3-[2-(4-methylphenyl)ethylamino]-1-(3-nitrophenyl)propan-1-one is Cc1ccc(CCNCCC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)ethylamino]-1-(3-nitrophenyl)propan-1-one?
The InChIKey is NFWPRELNJLVPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-14-5-7-15(8-6-14)9-11-19-12-10-18(21)16-3-2-4-17(13-16)20(22)23/h2-8,13,19H,9-12H2,1H3.
What are the key properties of 3-[2-(4-methylphenyl)ethylamino]-1-(3-nitrophenyl)propan-1-one?
3-[2-(4-methylphenyl)ethylamino]-1-(3-nitrophenyl)propan-1-one has a molecular weight of 312.37 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)ethylamino]-1-(3-nitrophenyl)propan-1-one is sourced from PubChem (CID 110177834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).