N'-(2-chloro-4-nitrophenyl)-1-phenylethane-1,2-diamine

C14H14ClN3O2 — CID 63120881

IUPACN'-(2-chloro-4-nitrophenyl)-1-phenylethane-1,2-diamine
SMILESNC(CNc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C14H14ClN3O2/c15-12-8-11(18(19)20)6-7-14(12)17-9-13(16)10-4-2-1-3-5-10/h1-8,13,17H,9,16H2
InChIKeyIUXFEOIMRGVKCP-UHFFFAOYSA-N
MW291.74 g/mol
LogP3.36
Rot. Bonds5

About N'-(2-chloro-4-nitrophenyl)-1-phenylethane-1,2-diamine

N'-(2-chloro-4-nitrophenyl)-1-phenylethane-1,2-diamine (PubChem CID 63120881) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is N'-(2-chloro-4-nitrophenyl)-1-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2-chloro-4-nitrophenyl)-1-phenylethane-1,2-diamine
PubChem CID63120881
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC NameN'-(2-chloro-4-nitrophenyl)-1-phenylethane-1,2-diamine
SMILESNC(CNc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C14H14ClN3O2/c15-12-8-11(18(19)20)6-7-14(12)17-9-13(16)10-4-2-1-3-5-10/h1-8,13,17H,9,16H2
InChIKeyIUXFEOIMRGVKCP-UHFFFAOYSA-N
XLogP3.36
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 53.36
H-Bond Donors ≤ 52
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'}

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Related Compounds

N'-(2-chloro-4-nitrophenyl)-1-phenylpropane-1,3-diamine
CID 80505446
(1R)-N'-(2-chloro-4-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 7834758
(2S)-1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol
CID 7104383
2-chloro-5-nitro-N-(2-phenylpropyl)aniline
CID 43718780
(2R)-3-(2-chloro-4-nitroanilino)-2-methylpropanenitrile
CID 95785203
N'-(5-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine
CID 63120270
2-(2-amino-4-nitroanilino)-1-phenylethanol
CID 62508279
N'-(2-chloro-4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine
CID 17158001
2-(2-chloro-4-nitroanilino)-1-cyclopropylethanol
CID 55218910
3-[(2-chloro-4-nitroanilino)methyl]pentanoic acid
CID 81066254
N'-(4-fluoro-5-methyl-2-nitrophenyl)-1-phenylethane-1,2-diamine
CID 103594153
(1S)-2-(2,4-dinitroanilino)-1-phenylethanol
CID 9311814

Frequently Asked Questions

What is the IUPAC name of N'-(2-chloro-4-nitrophenyl)-1-phenylethane-1,2-diamine?
The IUPAC name of N'-(2-chloro-4-nitrophenyl)-1-phenylethane-1,2-diamine (CID 63120881) is N'-(2-chloro-4-nitrophenyl)-1-phenylethane-1,2-diamine.
What is the SMILES notation for N'-(2-chloro-4-nitrophenyl)-1-phenylethane-1,2-diamine?
The canonical SMILES for N'-(2-chloro-4-nitrophenyl)-1-phenylethane-1,2-diamine is NC(CNc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1.
What is the InChIKey of N'-(2-chloro-4-nitrophenyl)-1-phenylethane-1,2-diamine?
The InChIKey is IUXFEOIMRGVKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c15-12-8-11(18(19)20)6-7-14(12)17-9-13(16)10-4-2-1-3-5-10/h1-8,13,17H,9,16H2.
What are the key properties of N'-(2-chloro-4-nitrophenyl)-1-phenylethane-1,2-diamine?
N'-(2-chloro-4-nitrophenyl)-1-phenylethane-1,2-diamine has a molecular weight of 291.74 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chloro-4-nitrophenyl)-1-phenylethane-1,2-diamine is sourced from PubChem (CID 63120881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).