1-N-methyl-4-N-(2-methyl-3-nitrophenyl)cyclohexane-1,4-diamine

C14H21N3O2 — CID 79110564

IUPAC1-N-methyl-4-N-(2-methyl-3-nitrophenyl)cyclohexane-1,4-diamine
SMILESCNC1CCC(Nc2cccc([N+](=O)[O-])c2C)CC1
InChIInChI=1S/C14H21N3O2/c1-10-13(4-3-5-14(10)17(18)19)16-12-8-6-11(15-2)7-9-12/h3-5,11-12,15-16H,6-9H2,1-2H3
InChIKeyQMJBGCVKKJEHTL-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.85
Rot. Bonds4

About 1-N-methyl-4-N-(2-methyl-3-nitrophenyl)cyclohexane-1,4-diamine

1-N-methyl-4-N-(2-methyl-3-nitrophenyl)cyclohexane-1,4-diamine (PubChem CID 79110564) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-N-methyl-4-N-(2-methyl-3-nitrophenyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-methyl-4-N-(2-methyl-3-nitrophenyl)cyclohexane-1,4-diamine
PubChem CID79110564
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name1-N-methyl-4-N-(2-methyl-3-nitrophenyl)cyclohexane-1,4-diamine
SMILESCNC1CCC(Nc2cccc([N+](=O)[O-])c2C)CC1
InChIInChI=1S/C14H21N3O2/c1-10-13(4-3-5-14(10)17(18)19)16-12-8-6-11(15-2)7-9-12/h3-5,11-12,15-16H,6-9H2,1-2H3
InChIKeyQMJBGCVKKJEHTL-UHFFFAOYSA-N
XLogP2.85
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.85
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'}

Analyze 1-N-methyl-4-N-(2-methyl-3-nitrophenyl)cyclohexane-1,4-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

N-(2-methyl-3-nitrophenyl)piperidin-4-amine
CID 61016357
N-(2-methyl-3-nitrophenyl)oxepan-4-amine
CID 65081434
N-(2-methyl-3-nitrophenyl)-4-propylcycloheptan-1-amine
CID 65086869
N-(2-methyl-3-nitrophenyl)-1,1-dioxothian-3-amine
CID 63909898
N-(2-methyl-3-nitrophenyl)-1-propylazepan-4-amine
CID 65074617
2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide
CID 79117750
N-(2-methyl-3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine
CID 63077105
N-(2,2-dimethylcyclopentyl)-2-methyl-3-nitroaniline
CID 79859590
1-N-(2-methyl-3-nitrophenyl)cycloheptane-1,2-diamine
CID 55167647
N-(4-methoxycyclohexyl)-2-nitroaniline
CID 113414363
N-(2-ethylcyclohexyl)-2-methyl-3-nitroaniline
CID 63541805
N-(2-methyl-3-nitrophenyl)hydroxylamine
CID 5489549

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-4-N-(2-methyl-3-nitrophenyl)cyclohexane-1,4-diamine?
The IUPAC name of 1-N-methyl-4-N-(2-methyl-3-nitrophenyl)cyclohexane-1,4-diamine (CID 79110564) is 1-N-methyl-4-N-(2-methyl-3-nitrophenyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-methyl-4-N-(2-methyl-3-nitrophenyl)cyclohexane-1,4-diamine?
The canonical SMILES for 1-N-methyl-4-N-(2-methyl-3-nitrophenyl)cyclohexane-1,4-diamine is CNC1CCC(Nc2cccc([N+](=O)[O-])c2C)CC1.
What is the InChIKey of 1-N-methyl-4-N-(2-methyl-3-nitrophenyl)cyclohexane-1,4-diamine?
The InChIKey is QMJBGCVKKJEHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10-13(4-3-5-14(10)17(18)19)16-12-8-6-11(15-2)7-9-12/h3-5,11-12,15-16H,6-9H2,1-2H3.
What are the key properties of 1-N-methyl-4-N-(2-methyl-3-nitrophenyl)cyclohexane-1,4-diamine?
1-N-methyl-4-N-(2-methyl-3-nitrophenyl)cyclohexane-1,4-diamine has a molecular weight of 263.34 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-4-N-(2-methyl-3-nitrophenyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 79110564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).