3-N-(cyclohexylmethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine

C15H23N3O2 — CID 80783944

IUPAC3-N-(cyclohexylmethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
SMILESCCNc1cc(NCC2CCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O2/c1-2-16-13-8-14(10-15(9-13)18(19)20)17-11-12-6-4-3-5-7-12/h8-10,12,16-17H,2-7,11H2,1H3
InChIKeyYFQCWGKHSGXBEQ-UHFFFAOYSA-N
MW277.37 g/mol
LogP4.02
Rot. Bonds6

About 3-N-(cyclohexylmethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine

3-N-(cyclohexylmethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine (PubChem CID 80783944) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-N-(cyclohexylmethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(cyclohexylmethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
PubChem CID80783944
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name3-N-(cyclohexylmethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
SMILESCCNc1cc(NCC2CCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O2/c1-2-16-13-8-14(10-15(9-13)18(19)20)17-11-12-6-4-3-5-7-12/h8-10,12,16-17H,2-7,11H2,1H3
InChIKeyYFQCWGKHSGXBEQ-UHFFFAOYSA-N
XLogP4.02
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 54.02
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

3-N-(cyclopentylmethyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80784055
1-N-ethyl-5-nitro-3-N-(thiolan-3-ylmethyl)benzene-1,3-diamine
CID 107298734
3-N-(1-cyclohexylethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80801597
N-(cyclobutylmethyl)-3-fluoro-5-nitroaniline
CID 60876882
1-N-ethyl-3-N-(3-ethylcyclohexyl)-5-nitrobenzene-1,3-diamine
CID 80826908
3-N-[(3-methylcyclopentyl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine
CID 107415830
N-[(1-ethylpiperidin-4-yl)methyl]-3-hydrazinyl-5-nitroaniline
CID 80902144
N-(2-cyclohexylethyl)-3-ethoxy-5-nitroaniline
CID 80733139
6-N-(cyclopropylmethyl)-2-N-ethyl-4-nitropyridine-2,6-diamine
CID 114071044
1-N-ethyl-5-nitro-3-N-(2-piperidin-1-ylethyl)benzene-1,3-diamine
CID 80785577
3-fluoro-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline
CID 55224773
3-ethoxy-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline
CID 80731706

Frequently Asked Questions

What is the IUPAC name of 3-N-(cyclohexylmethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(cyclohexylmethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine (CID 80783944) is 3-N-(cyclohexylmethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(cyclohexylmethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(cyclohexylmethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine is CCNc1cc(NCC2CCCCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-(cyclohexylmethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine?
The InChIKey is YFQCWGKHSGXBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-2-16-13-8-14(10-15(9-13)18(19)20)17-11-12-6-4-3-5-7-12/h8-10,12,16-17H,2-7,11H2,1H3.
What are the key properties of 3-N-(cyclohexylmethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine?
3-N-(cyclohexylmethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine has a molecular weight of 277.37 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(cyclohexylmethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80783944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).