1-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]propan-1-amine

C16H17ClN2O2 — CID 43234886

IUPAC1-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]propan-1-amine
SMILESCCC(NCc1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O2/c1-2-16(13-6-8-14(17)9-7-13)18-11-12-4-3-5-15(10-12)19(20)21/h3-10,16,18H,2,11H2,1H3
InChIKeySOQQIAJPHOZGNZ-UHFFFAOYSA-N
MW304.78 g/mol
LogP4.49
Rot. Bonds6

About 1-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]propan-1-amine

1-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]propan-1-amine (PubChem CID 43234886) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]propan-1-amine
PubChem CID43234886
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name1-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]propan-1-amine
SMILESCCC(NCc1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O2/c1-2-16(13-6-8-14(17)9-7-13)18-11-12-4-3-5-15(10-12)19(20)21/h3-10,16,18H,2,11H2,1H3
InChIKeySOQQIAJPHOZGNZ-UHFFFAOYSA-N
XLogP4.49
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 54.49
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'}

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Related Compounds

3-methyl-N-[(3-nitrophenyl)methyl]pentan-2-amine
CID 61463702
1-(3,4-dichlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 43079998
1-(4-chlorophenyl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
CID 43782164
N-[(4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 43183259
1-(5-fluoro-2-pyridinyl)-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 115938724
N-[(3-nitrophenyl)methyl]pentan-2-amine
CID 43179524
N-[(3-chlorophenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 62537905
2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 2063812
N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(3-nitrophenyl)methanesulfonamide
CID 97088385
1-[1-(4-chlorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111319819
2-N-[(3-nitrophenyl)methyl]propane-1,2-diamine
CID 103389797
(2S)-1-methoxy-N-[(3-nitrophenyl)methyl]propan-2-amine
CID 872134

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]propan-1-amine?
The IUPAC name of 1-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]propan-1-amine (CID 43234886) is 1-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]propan-1-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]propan-1-amine?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]propan-1-amine is CCC(NCc1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]propan-1-amine?
The InChIKey is SOQQIAJPHOZGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-2-16(13-6-8-14(17)9-7-13)18-11-12-4-3-5-15(10-12)19(20)21/h3-10,16,18H,2,11H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]propan-1-amine?
1-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]propan-1-amine has a molecular weight of 304.78 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]propan-1-amine is sourced from PubChem (CID 43234886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).