1-(3-chlorophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine

C16H17ClN2O2 — CID 43694721

IUPAC1-(3-chlorophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine
SMILESCC(Cc1cccc(Cl)c1)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17ClN2O2/c1-12(9-14-3-2-4-15(17)10-14)18-11-13-5-7-16(8-6-13)19(20)21/h2-8,10,12,18H,9,11H2,1H3
InChIKeyWTNOTXCGXPAJQP-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.97
Rot. Bonds6

About 1-(3-chlorophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine

1-(3-chlorophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine (PubChem CID 43694721) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine
PubChem CID43694721
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name1-(3-chlorophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine
SMILESCC(Cc1cccc(Cl)c1)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17ClN2O2/c1-12(9-14-3-2-4-15(17)10-14)18-11-13-5-7-16(8-6-13)19(20)21/h2-8,10,12,18H,9,11H2,1H3
InChIKeyWTNOTXCGXPAJQP-UHFFFAOYSA-N
XLogP3.97
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 ≤ 53.97
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

(1R)-1-(3-chlorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 28649765
N-[(3-chlorophenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 62537905
4-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]benzonitrile
CID 43694814
1-(3-chlorophenyl)-N-(pyridin-4-ylmethyl)propan-2-amine
CID 43694798
1-(3-chlorophenyl)-3-(4-nitrophenyl)propan-2-amine
CID 65017477
1-(3-chlorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]propan-2-amine
CID 63050519
N-[(4-nitrophenyl)methyl]-1-thiophen-2-ylpropan-2-amine
CID 43432789
(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine
CID 28833402
1-(3-chlorophenyl)-N-methyl-2-(4-nitrophenyl)ethanamine
CID 61064647
1-ethylsulfanyl-N-[(3-nitrophenyl)methyl]propan-2-amine
CID 115660699
N-[(4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 43183259
4,4,4-trifluoro-N-[(4-nitrophenyl)methyl]butan-2-amine
CID 103901295

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine?
The IUPAC name of 1-(3-chlorophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine (CID 43694721) is 1-(3-chlorophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine?
The canonical SMILES for 1-(3-chlorophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine is CC(Cc1cccc(Cl)c1)NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(3-chlorophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine?
The InChIKey is WTNOTXCGXPAJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-12(9-14-3-2-4-15(17)10-14)18-11-13-5-7-16(8-6-13)19(20)21/h2-8,10,12,18H,9,11H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine?
1-(3-chlorophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine has a molecular weight of 304.78 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine is sourced from PubChem (CID 43694721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).