1-N-(2-amino-1-cyclohexylethyl)-4-nitrobenzene-1,3-diamine

C14H22N4O2 — CID 106749961

IUPAC1-N-(2-amino-1-cyclohexylethyl)-4-nitrobenzene-1,3-diamine
SMILESNCC(Nc1ccc([N+](=O)[O-])c(N)c1)C1CCCCC1
InChIInChI=1S/C14H22N4O2/c15-9-13(10-4-2-1-3-5-10)17-11-6-7-14(18(19)20)12(16)8-11/h6-8,10,13,17H,1-5,9,15-16H2
InChIKeyZPEJQOCKHGFBHV-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.50
Rot. Bonds5

About 1-N-(2-amino-1-cyclohexylethyl)-4-nitrobenzene-1,3-diamine

1-N-(2-amino-1-cyclohexylethyl)-4-nitrobenzene-1,3-diamine (PubChem CID 106749961) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-N-(2-amino-1-cyclohexylethyl)-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(2-amino-1-cyclohexylethyl)-4-nitrobenzene-1,3-diamine
PubChem CID106749961
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name1-N-(2-amino-1-cyclohexylethyl)-4-nitrobenzene-1,3-diamine
SMILESNCC(Nc1ccc([N+](=O)[O-])c(N)c1)C1CCCCC1
InChIInChI=1S/C14H22N4O2/c15-9-13(10-4-2-1-3-5-10)17-11-6-7-14(18(19)20)12(16)8-11/h6-8,10,13,17H,1-5,9,15-16H2
InChIKeyZPEJQOCKHGFBHV-UHFFFAOYSA-N
XLogP2.50
TPSA107.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyclopentyl-N-(4-methyl-3-nitrophenyl)ethane-1,2-diamine
CID 106738167
5-[(2-amino-1-cyclopentylethyl)amino]-2-nitrobenzonitrile
CID 106738094
1-N-(1-cyclopropylethyl)-4-nitrobenzene-1,3-diamine
CID 106748983
1-N-(cyclohexylmethyl)-4-nitrobenzene-1,3-diamine
CID 106748968
1-cyclopentyl-N-(2-nitrophenyl)ethane-1,2-diamine
CID 106738241
1-cyclopentyl-N-(2,3-difluoro-6-nitrophenyl)ethane-1,2-diamine
CID 106738349
N-(4-chloro-5-fluoro-2-nitrophenyl)-1-cyclohexylethane-1,2-diamine
CID 115309612
1-cyclohexyl-N-(3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 115309440
1-cyclohexyl-N-(4-fluoro-5-methyl-2-nitrophenyl)ethane-1,2-diamine
CID 103594245
1-N-(2-cyclopentylethyl)-4-nitrobenzene-1,3-diamine
CID 106749030
1-cyclopentyl-N-(2-methyl-3-nitrophenyl)ethane-1,2-diamine
CID 106738229
N-(5-chloro-2-nitrophenyl)-1-cyclopropylethane-1,2-diamine
CID 113316435

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-amino-1-cyclohexylethyl)-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-(2-amino-1-cyclohexylethyl)-4-nitrobenzene-1,3-diamine (CID 106749961) is 1-N-(2-amino-1-cyclohexylethyl)-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-(2-amino-1-cyclohexylethyl)-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-(2-amino-1-cyclohexylethyl)-4-nitrobenzene-1,3-diamine is NCC(Nc1ccc([N+](=O)[O-])c(N)c1)C1CCCCC1.
What is the InChIKey of 1-N-(2-amino-1-cyclohexylethyl)-4-nitrobenzene-1,3-diamine?
The InChIKey is ZPEJQOCKHGFBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c15-9-13(10-4-2-1-3-5-10)17-11-6-7-14(18(19)20)12(16)8-11/h6-8,10,13,17H,1-5,9,15-16H2.
What are the key properties of 1-N-(2-amino-1-cyclohexylethyl)-4-nitrobenzene-1,3-diamine?
1-N-(2-amino-1-cyclohexylethyl)-4-nitrobenzene-1,3-diamine has a molecular weight of 278.36 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-amino-1-cyclohexylethyl)-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106749961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).