4-N-(5-chloro-2-methyl-4-nitrophenyl)-4-N-ethylcyclohexane-1,4-diamine

C15H22ClN3O2 — CID 115556138

IUPAC4-N-(5-chloro-2-methyl-4-nitrophenyl)-4-N-ethylcyclohexane-1,4-diamine
SMILESCCN(c1cc(Cl)c([N+](=O)[O-])cc1C)C1CCC(N)CC1
InChIInChI=1S/C15H22ClN3O2/c1-3-18(12-6-4-11(17)5-7-12)14-9-13(16)15(19(20)21)8-10(14)2/h8-9,11-12H,3-7,17H2,1-2H3
InChIKeyKVMCDWRXIGCZTQ-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.65
Rot. Bonds4

About 4-N-(5-chloro-2-methyl-4-nitrophenyl)-4-N-ethylcyclohexane-1,4-diamine

4-N-(5-chloro-2-methyl-4-nitrophenyl)-4-N-ethylcyclohexane-1,4-diamine (PubChem CID 115556138) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is 4-N-(5-chloro-2-methyl-4-nitrophenyl)-4-N-ethylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(5-chloro-2-methyl-4-nitrophenyl)-4-N-ethylcyclohexane-1,4-diamine
PubChem CID115556138
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Name4-N-(5-chloro-2-methyl-4-nitrophenyl)-4-N-ethylcyclohexane-1,4-diamine
SMILESCCN(c1cc(Cl)c([N+](=O)[O-])cc1C)C1CCC(N)CC1
InChIInChI=1S/C15H22ClN3O2/c1-3-18(12-6-4-11(17)5-7-12)14-9-13(16)15(19(20)21)8-10(14)2/h8-9,11-12H,3-7,17H2,1-2H3
InChIKeyKVMCDWRXIGCZTQ-UHFFFAOYSA-N
XLogP3.65
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.65
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'}

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Related Compounds

4-N-ethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine
CID 79112418
1-N-(4-aminocyclohexyl)-1-N-ethyl-4-nitrobenzene-1,3-diamine
CID 106749914
4-N-ethyl-4-N-(2-fluoro-4-nitrophenyl)cyclohexane-1,4-diamine
CID 79111478
N-[2-(aminomethyl)cyclopentyl]-5-chloro-N,2-dimethyl-4-nitroaniline
CID 115556122
1-(5-chloro-N-ethyl-2-methyl-4-nitroanilino)-2-methylpropan-2-ol
CID 115556218
4-N-(5-bromo-2-nitrophenyl)-4-N-propylcyclohexane-1,4-diamine
CID 79117711
1-chloro-4-methyl-5-[methyl(sulfinato)amino]-2-nitrobenzene
CID 56992305
N-(4-bromocyclohexyl)-N-ethyl-2-nitroaniline
CID 142800295
1-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 43506131
4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-ethylcyclohexane-1,4-diamine
CID 79111620
2-chloro-4-N-cyclopropyl-5-methyl-4-N-propylbenzene-1,4-diamine
CID 115554545
5-chloro-N-(3-ethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555954

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-2-methyl-4-nitrophenyl)-4-N-ethylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-(5-chloro-2-methyl-4-nitrophenyl)-4-N-ethylcyclohexane-1,4-diamine (CID 115556138) is 4-N-(5-chloro-2-methyl-4-nitrophenyl)-4-N-ethylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(5-chloro-2-methyl-4-nitrophenyl)-4-N-ethylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(5-chloro-2-methyl-4-nitrophenyl)-4-N-ethylcyclohexane-1,4-diamine is CCN(c1cc(Cl)c([N+](=O)[O-])cc1C)C1CCC(N)CC1.
What is the InChIKey of 4-N-(5-chloro-2-methyl-4-nitrophenyl)-4-N-ethylcyclohexane-1,4-diamine?
The InChIKey is KVMCDWRXIGCZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-3-18(12-6-4-11(17)5-7-12)14-9-13(16)15(19(20)21)8-10(14)2/h8-9,11-12H,3-7,17H2,1-2H3.
What are the key properties of 4-N-(5-chloro-2-methyl-4-nitrophenyl)-4-N-ethylcyclohexane-1,4-diamine?
4-N-(5-chloro-2-methyl-4-nitrophenyl)-4-N-ethylcyclohexane-1,4-diamine has a molecular weight of 311.81 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-chloro-2-methyl-4-nitrophenyl)-4-N-ethylcyclohexane-1,4-diamine is sourced from PubChem (CID 115556138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).