1-N-(cyclohexylmethyl)-4-nitrobenzene-1,3-diamine

C13H19N3O2 — CID 106748968

IUPAC1-N-(cyclohexylmethyl)-4-nitrobenzene-1,3-diamine
SMILESNc1cc(NCC2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O2/c14-12-8-11(6-7-13(12)16(17)18)15-9-10-4-2-1-3-5-10/h6-8,10,15H,1-5,9,14H2
InChIKeyARCBPWYRZHYOCG-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.17
Rot. Bonds4

About 1-N-(cyclohexylmethyl)-4-nitrobenzene-1,3-diamine

1-N-(cyclohexylmethyl)-4-nitrobenzene-1,3-diamine (PubChem CID 106748968) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-N-(cyclohexylmethyl)-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(cyclohexylmethyl)-4-nitrobenzene-1,3-diamine
PubChem CID106748968
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-N-(cyclohexylmethyl)-4-nitrobenzene-1,3-diamine
SMILESNc1cc(NCC2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O2/c14-12-8-11(6-7-13(12)16(17)18)15-9-10-4-2-1-3-5-10/h6-8,10,15H,1-5,9,14H2
InChIKeyARCBPWYRZHYOCG-UHFFFAOYSA-N
XLogP3.17
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-N-(2-cyclopentylethyl)-4-nitrobenzene-1,3-diamine
CID 106749030
3-bromo-N-(cyclobutylmethyl)-4-nitroaniline
CID 82862044
N-(cyclopentylmethyl)-4-ethyl-3-nitroaniline
CID 63445406
4-nitro-1-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzene-1,3-diamine
CID 106749442
1-N-(2-amino-1-cyclohexylethyl)-4-nitrobenzene-1,3-diamine
CID 106749961
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
1-[2-amino-4-(cyclohexylmethylamino)phenyl]ethanone
CID 104528374
2-(3-amino-4-nitroanilino)-N-cyclopropylacetamide
CID 106749007
1-N-[(1-methylcyclopentyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749309
4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine
CID 106749229
4-(cyclohexylmethylamino)-3-nitrobenzaldehyde
CID 78907006
N-(2-cyclohexylethyl)-3-methyl-4-nitroaniline
CID 55223628

Frequently Asked Questions

What is the IUPAC name of 1-N-(cyclohexylmethyl)-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-(cyclohexylmethyl)-4-nitrobenzene-1,3-diamine (CID 106748968) is 1-N-(cyclohexylmethyl)-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-(cyclohexylmethyl)-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-(cyclohexylmethyl)-4-nitrobenzene-1,3-diamine is Nc1cc(NCC2CCCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-N-(cyclohexylmethyl)-4-nitrobenzene-1,3-diamine?
The InChIKey is ARCBPWYRZHYOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c14-12-8-11(6-7-13(12)16(17)18)15-9-10-4-2-1-3-5-10/h6-8,10,15H,1-5,9,14H2.
What are the key properties of 1-N-(cyclohexylmethyl)-4-nitrobenzene-1,3-diamine?
1-N-(cyclohexylmethyl)-4-nitrobenzene-1,3-diamine has a molecular weight of 249.31 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(cyclohexylmethyl)-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106748968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).