1-(3,4-dichlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine

C15H14Cl2N2O2 — CID 43079998

IUPAC1-(3,4-dichlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine
SMILESCC(NCc1cccc([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H14Cl2N2O2/c1-10(12-5-6-14(16)15(17)8-12)18-9-11-3-2-4-13(7-11)19(20)21/h2-8,10,18H,9H2,1H3
InChIKeyXFSDHDIUEWJGCT-UHFFFAOYSA-N
MW325.20 g/mol
LogP4.75
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine

1-(3,4-dichlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine (PubChem CID 43079998) has the molecular formula C15H14Cl2N2O2 and a molecular weight of 325.20 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine
PubChem CID43079998
Molecular FormulaC15H14Cl2N2O2
Molecular Weight325.20 g/mol
Exact Mass324.04
IUPAC Name1-(3,4-dichlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine
SMILESCC(NCc1cccc([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H14Cl2N2O2/c1-10(12-5-6-14(16)15(17)8-12)18-9-11-3-2-4-13(7-11)19(20)21/h2-8,10,18H,9H2,1H3
InChIKeyXFSDHDIUEWJGCT-UHFFFAOYSA-N
XLogP4.75
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3,4-dichlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine 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

N-[(3-bromo-4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 83232262
N-[(3-chlorophenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 62537905
N-[(3-methylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 43204431
N-[(4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 43183259
1-(3,4-dichlorophenyl)-N-[[3-(difluoromethyl)phenyl]methyl]ethanamine
CID 115526020
1-(3,4-dichlorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 43767841
N-[(4-ethylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 60943582
1-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 43234886
1-(4-chloro-3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 82887406
(1R)-1-(3-chlorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 28649765
N-[(2-chloro-5-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 43462312
3,4-dichloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43080349

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine?
The IUPAC name of 1-(3,4-dichlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine (CID 43079998) is 1-(3,4-dichlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 1-(3,4-dichlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine is CC(NCc1cccc([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine?
The InChIKey is XFSDHDIUEWJGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O2/c1-10(12-5-6-14(16)15(17)8-12)18-9-11-3-2-4-13(7-11)19(20)21/h2-8,10,18H,9H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine?
1-(3,4-dichlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine has a molecular weight of 325.20 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 43079998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).