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

C16H25N3O2 — CID 107415830

IUPAC3-N-[(3-methylcyclopentyl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cc(NCC2CCC(C)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H25N3O2/c1-3-6-17-14-8-15(10-16(9-14)19(20)21)18-11-13-5-4-12(2)7-13/h8-10,12-13,17-18H,3-7,11H2,1-2H3
InChIKeyAAIRZCYKRSQAOS-UHFFFAOYSA-N
MW291.40 g/mol
LogP4.26
Rot. Bonds7

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

3-N-[(3-methylcyclopentyl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine (PubChem CID 107415830) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 3-N-[(3-methylcyclopentyl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(3-methylcyclopentyl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine
PubChem CID107415830
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name3-N-[(3-methylcyclopentyl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cc(NCC2CCC(C)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H25N3O2/c1-3-6-17-14-8-15(10-16(9-14)19(20)21)18-11-13-5-4-12(2)7-13/h8-10,12-13,17-18H,3-7,11H2,1-2H3
InChIKeyAAIRZCYKRSQAOS-UHFFFAOYSA-N
XLogP4.26
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 54.26
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'}

Analyze 3-N-[(3-methylcyclopentyl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-N-(cyclopentylmethyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80784055
3-N-(3-methylcyclopentyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 114542063
3-fluoro-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline
CID 55224773
2-[[3-nitro-5-(propylamino)anilino]methyl]cyclopentan-1-ol
CID 80832379
3-ethoxy-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline
CID 80731706
5-nitro-3-N-(oxolan-2-ylmethyl)-1-N-propylbenzene-1,3-diamine
CID 80772498
3-[[3-(methylamino)-5-nitroanilino]methyl]cyclopentan-1-ol
CID 106138042
2-[3-nitro-5-(propylamino)anilino]ethanol
CID 80766320
3-N-(cyclohexylmethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80783944
N-[(3-methylcyclopentyl)methyl]-5-nitropyrimidin-2-amine
CID 107414046
5-nitro-1-N-propyl-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine
CID 80834967
3-methylsulfanyl-5-nitro-N-propylaniline
CID 80885666

Frequently Asked Questions

What is the IUPAC name of 3-N-[(3-methylcyclopentyl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine?
The IUPAC name of 3-N-[(3-methylcyclopentyl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine (CID 107415830) is 3-N-[(3-methylcyclopentyl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(3-methylcyclopentyl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[(3-methylcyclopentyl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine is CCCNc1cc(NCC2CCC(C)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-[(3-methylcyclopentyl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine?
The InChIKey is AAIRZCYKRSQAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-6-17-14-8-15(10-16(9-14)19(20)21)18-11-13-5-4-12(2)7-13/h8-10,12-13,17-18H,3-7,11H2,1-2H3.
What are the key properties of 3-N-[(3-methylcyclopentyl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine?
3-N-[(3-methylcyclopentyl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine has a molecular weight of 291.40 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(3-methylcyclopentyl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine is sourced from PubChem (CID 107415830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).