N-(2-methyl-3-nitrophenyl)-4-propylcycloheptan-1-amine

C17H26N2O2 — CID 65086869

IUPACN-(2-methyl-3-nitrophenyl)-4-propylcycloheptan-1-amine
SMILESCCCC1CCCC(Nc2cccc([N+](=O)[O-])c2C)CC1
InChIInChI=1S/C17H26N2O2/c1-3-6-14-7-4-8-15(12-11-14)18-16-9-5-10-17(13(16)2)19(20)21/h5,9-10,14-15,18H,3-4,6-8,11-12H2,1-2H3
InChIKeyXCENRKPDUCTAFT-UHFFFAOYSA-N
MW290.41 g/mol
LogP5.06
Rot. Bonds5

About N-(2-methyl-3-nitrophenyl)-4-propylcycloheptan-1-amine

N-(2-methyl-3-nitrophenyl)-4-propylcycloheptan-1-amine (PubChem CID 65086869) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-4-propylcycloheptan-1-amine.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-4-propylcycloheptan-1-amine
PubChem CID65086869
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC NameN-(2-methyl-3-nitrophenyl)-4-propylcycloheptan-1-amine
SMILESCCCC1CCCC(Nc2cccc([N+](=O)[O-])c2C)CC1
InChIInChI=1S/C17H26N2O2/c1-3-6-14-7-4-8-15(12-11-14)18-16-9-5-10-17(13(16)2)19(20)21/h5,9-10,14-15,18H,3-4,6-8,11-12H2,1-2H3
InChIKeyXCENRKPDUCTAFT-UHFFFAOYSA-N
XLogP5.06
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.41
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(2-methyl-3-nitrophenyl)-4-propylcycloheptan-1-amine 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

1-N-methyl-4-N-(2-methyl-3-nitrophenyl)cyclohexane-1,4-diamine
CID 79110564
N-(3-chloro-2-methylphenyl)-4-propylcycloheptan-1-amine
CID 65087052
N-(3-fluoro-2-methylphenyl)-4-propylcycloheptan-1-amine
CID 65091174
2-methyl-3-[(4-propylcycloheptyl)amino]benzoic acid
CID 65086676
N-(2-methyl-4-nitrophenyl)-4-propylcycloheptan-1-amine
CID 65086964
N-(2-methyl-3-nitrophenyl)-1-propylazepan-4-amine
CID 65074617
N-(2-methyl-3-nitrophenyl)oxepan-4-amine
CID 65081434
N-(2-methyl-3-nitrophenyl)piperidin-4-amine
CID 61016357
2,5-dimethyl-4-nitro-N-(4-propylcyclohexyl)aniline
CID 103145164
4-bromo-2-nitro-N-(4-propylcyclohexyl)aniline
CID 43746554
N-(4-fluoro-3-nitrophenyl)-4-propylcycloheptan-1-amine
CID 65086819
3-fluoro-2-methyl-N-(4-propylcyclohexyl)aniline
CID 63455039

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)-4-propylcycloheptan-1-amine?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-4-propylcycloheptan-1-amine (CID 65086869) is N-(2-methyl-3-nitrophenyl)-4-propylcycloheptan-1-amine.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-4-propylcycloheptan-1-amine?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-4-propylcycloheptan-1-amine is CCCC1CCCC(Nc2cccc([N+](=O)[O-])c2C)CC1.
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-4-propylcycloheptan-1-amine?
The InChIKey is XCENRKPDUCTAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-3-6-14-7-4-8-15(12-11-14)18-16-9-5-10-17(13(16)2)19(20)21/h5,9-10,14-15,18H,3-4,6-8,11-12H2,1-2H3.
What are the key properties of N-(2-methyl-3-nitrophenyl)-4-propylcycloheptan-1-amine?
N-(2-methyl-3-nitrophenyl)-4-propylcycloheptan-1-amine has a molecular weight of 290.41 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-4-propylcycloheptan-1-amine is sourced from PubChem (CID 65086869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).