1-N-(4-chloro-2-nitrophenyl)-2-N-cyclopropyl-2-N-methylpropane-1,2-diamine

C13H18ClN3O2 — CID 103080726

IUPAC1-N-(4-chloro-2-nitrophenyl)-2-N-cyclopropyl-2-N-methylpropane-1,2-diamine
SMILESCC(CNc1ccc(Cl)cc1[N+](=O)[O-])N(C)C1CC1
InChIInChI=1S/C13H18ClN3O2/c1-9(16(2)11-4-5-11)8-15-12-6-3-10(14)7-13(12)17(18)19/h3,6-7,9,11,15H,4-5,8H2,1-2H3
InChIKeyIOKMLEXROGSYRB-UHFFFAOYSA-N
MW283.76 g/mol
LogP3.14
Rot. Bonds6

About 1-N-(4-chloro-2-nitrophenyl)-2-N-cyclopropyl-2-N-methylpropane-1,2-diamine

1-N-(4-chloro-2-nitrophenyl)-2-N-cyclopropyl-2-N-methylpropane-1,2-diamine (PubChem CID 103080726) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 1-N-(4-chloro-2-nitrophenyl)-2-N-cyclopropyl-2-N-methylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-chloro-2-nitrophenyl)-2-N-cyclopropyl-2-N-methylpropane-1,2-diamine
PubChem CID103080726
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name1-N-(4-chloro-2-nitrophenyl)-2-N-cyclopropyl-2-N-methylpropane-1,2-diamine
SMILESCC(CNc1ccc(Cl)cc1[N+](=O)[O-])N(C)C1CC1
InChIInChI=1S/C13H18ClN3O2/c1-9(16(2)11-4-5-11)8-15-12-6-3-10(14)7-13(12)17(18)19/h3,6-7,9,11,15H,4-5,8H2,1-2H3
InChIKeyIOKMLEXROGSYRB-UHFFFAOYSA-N
XLogP3.14
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 53.14
H-Bond Donors ≤ 51
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'}

Analyze 1-N-(4-chloro-2-nitrophenyl)-2-N-cyclopropyl-2-N-methylpropane-1,2-diamine 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

2-N-cyclopropyl-1-N-(2,6-difluoro-4-nitrophenyl)-2-N-methylpropane-1,2-diamine
CID 103828575
N-butan-2-yl-4-chloro-2-nitroaniline
CID 43080388
5-chloro-N-[2-[cyclopropyl(methyl)amino]propyl]-2-(ethylamino)benzamide
CID 103529934
N-[2-[cyclopropyl(methyl)amino]propyl]-5-hydroxy-2-nitrobenzamide
CID 107363049
4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline
CID 43781661
2-[(4-chloro-2-nitroanilino)methyl]-4,4-dimethylpentanoic acid
CID 107474966
N-(4-chloro-2-nitrophenyl)ethanesulfonamide
CID 60642818
4-chloro-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline
CID 82834450
2-(4-chloro-2-nitroanilino)ethyl-ethylazanium
CID 3267348
3-(4-chloro-2-nitroanilino)-2-methylbutan-1-ol
CID 113240538
4-chloro-2-nitro-N-octan-2-ylaniline
CID 43686347
4-chloro-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-nitroaniline
CID 133314887

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-chloro-2-nitrophenyl)-2-N-cyclopropyl-2-N-methylpropane-1,2-diamine?
The IUPAC name of 1-N-(4-chloro-2-nitrophenyl)-2-N-cyclopropyl-2-N-methylpropane-1,2-diamine (CID 103080726) is 1-N-(4-chloro-2-nitrophenyl)-2-N-cyclopropyl-2-N-methylpropane-1,2-diamine.
What is the SMILES notation for 1-N-(4-chloro-2-nitrophenyl)-2-N-cyclopropyl-2-N-methylpropane-1,2-diamine?
The canonical SMILES for 1-N-(4-chloro-2-nitrophenyl)-2-N-cyclopropyl-2-N-methylpropane-1,2-diamine is CC(CNc1ccc(Cl)cc1[N+](=O)[O-])N(C)C1CC1.
What is the InChIKey of 1-N-(4-chloro-2-nitrophenyl)-2-N-cyclopropyl-2-N-methylpropane-1,2-diamine?
The InChIKey is IOKMLEXROGSYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-9(16(2)11-4-5-11)8-15-12-6-3-10(14)7-13(12)17(18)19/h3,6-7,9,11,15H,4-5,8H2,1-2H3.
What are the key properties of 1-N-(4-chloro-2-nitrophenyl)-2-N-cyclopropyl-2-N-methylpropane-1,2-diamine?
1-N-(4-chloro-2-nitrophenyl)-2-N-cyclopropyl-2-N-methylpropane-1,2-diamine has a molecular weight of 283.76 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-chloro-2-nitrophenyl)-2-N-cyclopropyl-2-N-methylpropane-1,2-diamine is sourced from PubChem (CID 103080726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).