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

C12H17N3O2 — CID 79459238

IUPAC1-N-(4-nitrophenyl)cyclohexane-1,3-diamine
SMILESNC1CCCC(Nc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C12H17N3O2/c13-9-2-1-3-11(8-9)14-10-4-6-12(7-5-10)15(16)17/h4-7,9,11,14H,1-3,8,13H2
InChIKeyXCDQQJMEHNFPAQ-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.28
Rot. Bonds3

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

1-N-(4-nitrophenyl)cyclohexane-1,3-diamine (PubChem CID 79459238) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-N-(4-nitrophenyl)cyclohexane-1,3-diamine.

Molecular Properties

Compound Name1-N-(4-nitrophenyl)cyclohexane-1,3-diamine
PubChem CID79459238
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name1-N-(4-nitrophenyl)cyclohexane-1,3-diamine
SMILESNC1CCCC(Nc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C12H17N3O2/c13-9-2-1-3-11(8-9)14-10-4-6-12(7-5-10)15(16)17/h4-7,9,11,14H,1-3,8,13H2
InChIKeyXCDQQJMEHNFPAQ-UHFFFAOYSA-N
XLogP2.28
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.28
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-methyl-5-nitrophenyl)cyclohexane-1,3-diamine
CID 79458653
N-(3-aminocyclohexyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 86817751
1-N-(2-methoxy-5-nitrophenyl)cyclohexane-1,3-diamine
CID 79458282
4-[(3-aminocyclohexyl)amino]benzoic acid
CID 79459514
4-[(3-aminocyclohexyl)amino]benzamide
CID 79458720
1-N-(4-nitrophenyl)cyclopropane-1,2-diamine
CID 43598872
N-[4-[(3-aminocyclohexyl)amino]phenyl]methanesulfonamide
CID 79458470
N-(4-nitrophenyl)oxan-4-amine
CID 43610359
2-[4-[(3-aminocyclohexyl)amino]phenyl]ethanol
CID 79458778
1-N-(4-bromo-2-nitrophenyl)cyclohexane-1,3-diamine
CID 79458199
1,2-dimethyl-N-(4-nitrophenyl)piperidin-4-amine
CID 79033555
3-N-(2-fluoro-4-nitrophenyl)cyclopentane-1,3-diamine
CID 79461374

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-nitrophenyl)cyclohexane-1,3-diamine?
The IUPAC name of 1-N-(4-nitrophenyl)cyclohexane-1,3-diamine (CID 79459238) is 1-N-(4-nitrophenyl)cyclohexane-1,3-diamine.
What is the SMILES notation for 1-N-(4-nitrophenyl)cyclohexane-1,3-diamine?
The canonical SMILES for 1-N-(4-nitrophenyl)cyclohexane-1,3-diamine is NC1CCCC(Nc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 1-N-(4-nitrophenyl)cyclohexane-1,3-diamine?
The InChIKey is XCDQQJMEHNFPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c13-9-2-1-3-11(8-9)14-10-4-6-12(7-5-10)15(16)17/h4-7,9,11,14H,1-3,8,13H2.
What are the key properties of 1-N-(4-nitrophenyl)cyclohexane-1,3-diamine?
1-N-(4-nitrophenyl)cyclohexane-1,3-diamine has a molecular weight of 235.29 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-nitrophenyl)cyclohexane-1,3-diamine is sourced from PubChem (CID 79459238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).