3-N-(3-methylcyclopentyl)-5-nitro-1-N-propylbenzene-1,3-diamine

C15H23N3O2 — CID 114542063

IUPAC3-N-(3-methylcyclopentyl)-5-nitro-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cc(NC2CCC(C)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O2/c1-3-6-16-13-8-14(10-15(9-13)18(19)20)17-12-5-4-11(2)7-12/h8-12,16-17H,3-7H2,1-2H3
InChIKeyXLFLXBZGDQLQIQ-UHFFFAOYSA-N
MW277.37 g/mol
LogP4.02
Rot. Bonds6

About 3-N-(3-methylcyclopentyl)-5-nitro-1-N-propylbenzene-1,3-diamine

3-N-(3-methylcyclopentyl)-5-nitro-1-N-propylbenzene-1,3-diamine (PubChem CID 114542063) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-N-(3-methylcyclopentyl)-5-nitro-1-N-propylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3-methylcyclopentyl)-5-nitro-1-N-propylbenzene-1,3-diamine
PubChem CID114542063
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name3-N-(3-methylcyclopentyl)-5-nitro-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cc(NC2CCC(C)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O2/c1-3-6-16-13-8-14(10-15(9-13)18(19)20)17-12-5-4-11(2)7-12/h8-12,16-17H,3-7H2,1-2H3
InChIKeyXLFLXBZGDQLQIQ-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-[(3-methylcyclopentyl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine
CID 107415830
5-nitro-1-N-propyl-3-N-(thiolan-3-yl)benzene-1,3-diamine
CID 103065347
5-nitro-1-N-propyl-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine
CID 80834967
3-N-(cyclopentylmethyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80784055
3-methylsulfanyl-5-nitro-N-propylaniline
CID 80885666
2-[3-nitro-5-(propylamino)anilino]ethanol
CID 80766320
1-N-ethyl-3-N-(3-ethylcyclohexyl)-5-nitrobenzene-1,3-diamine
CID 80826908
2-[[3-nitro-5-(propylamino)anilino]methyl]cyclopentan-1-ol
CID 80832379
3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80768062
5-nitro-3-N-(oxolan-2-ylmethyl)-1-N-propylbenzene-1,3-diamine
CID 80772498
4-N-(3-methylcyclopentyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 114541985
3-ethylsulfanyl-5-nitro-N-propylaniline
CID 80888712

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-methylcyclopentyl)-5-nitro-1-N-propylbenzene-1,3-diamine?
The IUPAC name of 3-N-(3-methylcyclopentyl)-5-nitro-1-N-propylbenzene-1,3-diamine (CID 114542063) is 3-N-(3-methylcyclopentyl)-5-nitro-1-N-propylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3-methylcyclopentyl)-5-nitro-1-N-propylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(3-methylcyclopentyl)-5-nitro-1-N-propylbenzene-1,3-diamine is CCCNc1cc(NC2CCC(C)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-(3-methylcyclopentyl)-5-nitro-1-N-propylbenzene-1,3-diamine?
The InChIKey is XLFLXBZGDQLQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-3-6-16-13-8-14(10-15(9-13)18(19)20)17-12-5-4-11(2)7-12/h8-12,16-17H,3-7H2,1-2H3.
What are the key properties of 3-N-(3-methylcyclopentyl)-5-nitro-1-N-propylbenzene-1,3-diamine?
3-N-(3-methylcyclopentyl)-5-nitro-1-N-propylbenzene-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-(3-methylcyclopentyl)-5-nitro-1-N-propylbenzene-1,3-diamine is sourced from PubChem (CID 114542063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).