1-N-(2-methyl-5-nitrophenyl)cyclohexane-1,3-diamine

C13H19N3O2 — CID 79458653

IUPAC1-N-(2-methyl-5-nitrophenyl)cyclohexane-1,3-diamine
SMILESCc1ccc([N+](=O)[O-])cc1NC1CCCC(N)C1
InChIInChI=1S/C13H19N3O2/c1-9-5-6-12(16(17)18)8-13(9)15-11-4-2-3-10(14)7-11/h5-6,8,10-11,15H,2-4,7,14H2,1H3
InChIKeyCLTLDWBGPNODJD-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.59
Rot. Bonds3

About 1-N-(2-methyl-5-nitrophenyl)cyclohexane-1,3-diamine

1-N-(2-methyl-5-nitrophenyl)cyclohexane-1,3-diamine (PubChem CID 79458653) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-N-(2-methyl-5-nitrophenyl)cyclohexane-1,3-diamine.

Molecular Properties

Compound Name1-N-(2-methyl-5-nitrophenyl)cyclohexane-1,3-diamine
PubChem CID79458653
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-N-(2-methyl-5-nitrophenyl)cyclohexane-1,3-diamine
SMILESCc1ccc([N+](=O)[O-])cc1NC1CCCC(N)C1
InChIInChI=1S/C13H19N3O2/c1-9-5-6-12(16(17)18)8-13(9)15-11-4-2-3-10(14)7-11/h5-6,8,10-11,15H,2-4,7,14H2,1H3
InChIKeyCLTLDWBGPNODJD-UHFFFAOYSA-N
XLogP2.59
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.59
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

1-N-(2-methoxy-5-nitrophenyl)cyclohexane-1,3-diamine
CID 79458282
1-methyl-N-(2-methyl-5-nitrophenyl)piperidin-3-amine
CID 62590133
1-N-(4-nitrophenyl)cyclohexane-1,3-diamine
CID 79459238
3-[(3-aminocyclohexyl)amino]-N,4-dimethylbenzenesulfonamide
CID 79459145
N-(3-cyclopropylcyclohexyl)-2-methyl-4-nitroaniline
CID 64594683
1-N-(2-bromo-4-methyl-5-nitrophenyl)cyclohexane-1,3-diamine
CID 104814980
3-N-(2-fluoro-4-nitrophenyl)cyclopentane-1,3-diamine
CID 79461374
N-cyclopentyl-2-methyl-4-nitroaniline
CID 3683454
2-[(3-aminocyclopentyl)amino]-5-nitrobenzonitrile
CID 79462010
1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine
CID 155539944
N-(2-ethylcyclopentyl)-2-methyl-5-nitroaniline
CID 113483374
N-(2-methoxycyclopentyl)-2-methyl-5-nitroaniline
CID 62589032

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-methyl-5-nitrophenyl)cyclohexane-1,3-diamine?
The IUPAC name of 1-N-(2-methyl-5-nitrophenyl)cyclohexane-1,3-diamine (CID 79458653) is 1-N-(2-methyl-5-nitrophenyl)cyclohexane-1,3-diamine.
What is the SMILES notation for 1-N-(2-methyl-5-nitrophenyl)cyclohexane-1,3-diamine?
The canonical SMILES for 1-N-(2-methyl-5-nitrophenyl)cyclohexane-1,3-diamine is Cc1ccc([N+](=O)[O-])cc1NC1CCCC(N)C1.
What is the InChIKey of 1-N-(2-methyl-5-nitrophenyl)cyclohexane-1,3-diamine?
The InChIKey is CLTLDWBGPNODJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9-5-6-12(16(17)18)8-13(9)15-11-4-2-3-10(14)7-11/h5-6,8,10-11,15H,2-4,7,14H2,1H3.
What are the key properties of 1-N-(2-methyl-5-nitrophenyl)cyclohexane-1,3-diamine?
1-N-(2-methyl-5-nitrophenyl)cyclohexane-1,3-diamine has a molecular weight of 249.31 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-methyl-5-nitrophenyl)cyclohexane-1,3-diamine is sourced from PubChem (CID 79458653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).