3-N-[2-(3-methylcyclohexyl)ethyl]-2-nitrobenzene-1,3-diamine

C15H23N3O2 — CID 80835933

IUPAC3-N-[2-(3-methylcyclohexyl)ethyl]-2-nitrobenzene-1,3-diamine
SMILESCC1CCCC(CCNc2cccc(N)c2[N+](=O)[O-])C1
InChIInChI=1S/C15H23N3O2/c1-11-4-2-5-12(10-11)8-9-17-14-7-3-6-13(16)15(14)18(19)20/h3,6-7,11-12,17H,2,4-5,8-10,16H2,1H3
InChIKeyFYCKTEPFTPJAEE-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.81
Rot. Bonds5

About 3-N-[2-(3-methylcyclohexyl)ethyl]-2-nitrobenzene-1,3-diamine

3-N-[2-(3-methylcyclohexyl)ethyl]-2-nitrobenzene-1,3-diamine (PubChem CID 80835933) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-N-[2-(3-methylcyclohexyl)ethyl]-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[2-(3-methylcyclohexyl)ethyl]-2-nitrobenzene-1,3-diamine
PubChem CID80835933
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name3-N-[2-(3-methylcyclohexyl)ethyl]-2-nitrobenzene-1,3-diamine
SMILESCC1CCCC(CCNc2cccc(N)c2[N+](=O)[O-])C1
InChIInChI=1S/C15H23N3O2/c1-11-4-2-5-12(10-11)8-9-17-14-7-3-6-13(16)15(14)18(19)20/h3,6-7,11-12,17H,2,4-5,8-10,16H2,1H3
InChIKeyFYCKTEPFTPJAEE-UHFFFAOYSA-N
XLogP3.81
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.81
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

3-N-[2-(3-methylcyclohexyl)ethyl]pyridine-2,3-diamine
CID 104540431
4-iodo-1-N-[2-(3-methylcyclohexyl)ethyl]benzene-1,2-diamine
CID 66079741
N-(2-cyclopropylethyl)-3-methyl-2-nitroaniline
CID 102605217
6-hydrazinyl-N-[2-(3-methylcyclohexyl)ethyl]-3-nitropyridin-2-amine
CID 80906290
4-chloro-5-fluoro-N-[2-(3-methylcyclohexyl)ethyl]-2-nitroaniline
CID 66079352
2-[2-(3-methylcyclohexyl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 80712425
3-(3-methylcyclohexyl)sulfanyl-2-nitro-N-propylaniline
CID 80888408
3-amino-N-(2-cyclopentylethyl)-2-nitrobenzenesulfonamide
CID 115993447
3-N-[(1-ethylpiperidin-4-yl)methyl]-2-nitrobenzene-1,3-diamine
CID 80812500
2-(3-amino-2-nitroanilino)-N-propan-2-ylacetamide
CID 80792422
3-N-[2-[di(propan-2-yl)amino]ethyl]-2-nitrobenzene-1,3-diamine
CID 80770797
2-[3-(2-hydroxyethylamino)-2-nitroanilino]ethanol;2-nitrobenzene-1,3-diamine
CID 21278587

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(3-methylcyclohexyl)ethyl]-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-[2-(3-methylcyclohexyl)ethyl]-2-nitrobenzene-1,3-diamine (CID 80835933) is 3-N-[2-(3-methylcyclohexyl)ethyl]-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[2-(3-methylcyclohexyl)ethyl]-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-[2-(3-methylcyclohexyl)ethyl]-2-nitrobenzene-1,3-diamine is CC1CCCC(CCNc2cccc(N)c2[N+](=O)[O-])C1.
What is the InChIKey of 3-N-[2-(3-methylcyclohexyl)ethyl]-2-nitrobenzene-1,3-diamine?
The InChIKey is FYCKTEPFTPJAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-11-4-2-5-12(10-11)8-9-17-14-7-3-6-13(16)15(14)18(19)20/h3,6-7,11-12,17H,2,4-5,8-10,16H2,1H3.
What are the key properties of 3-N-[2-(3-methylcyclohexyl)ethyl]-2-nitrobenzene-1,3-diamine?
3-N-[2-(3-methylcyclohexyl)ethyl]-2-nitrobenzene-1,3-diamine has a molecular weight of 277.37 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(3-methylcyclohexyl)ethyl]-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80835933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).