N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-2-nitroaniline

C17H18N2O2 — CID 32806144

IUPACN-[(R)-cyclopropyl-(4-methylphenyl)methyl]-2-nitroaniline
SMILESCc1ccc([C@H](Nc2ccccc2[N+](=O)[O-])C2CC2)cc1
InChIInChI=1S/C17H18N2O2/c1-12-6-8-13(9-7-12)17(14-10-11-14)18-15-4-2-3-5-16(15)19(20)21/h2-9,14,17-18H,10-11H2,1H3/t17-/m0/s1
InChIKeyXOJIKVQLERGBRV-KRWDZBQOSA-N
MW282.34 g/mol
LogP4.47
Rot. Bonds5

About N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-2-nitroaniline

N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-2-nitroaniline (PubChem CID 32806144) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[(R)-cyclopropyl-(4-methylphenyl)methyl]-2-nitroaniline
PubChem CID32806144
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC NameN-[(R)-cyclopropyl-(4-methylphenyl)methyl]-2-nitroaniline
SMILESCc1ccc([C@H](Nc2ccccc2[N+](=O)[O-])C2CC2)cc1
InChIInChI=1S/C17H18N2O2/c1-12-6-8-13(9-7-12)17(14-10-11-14)18-15-4-2-3-5-16(15)19(20)21/h2-9,14,17-18H,10-11H2,1H3/t17-/m0/s1
InChIKeyXOJIKVQLERGBRV-KRWDZBQOSA-N
XLogP4.47
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.47
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-[(R)-cyclopropyl-(4-methylphenyl)methyl]-2-nitroaniline 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

N-[cyclopropyl-(4-fluorophenyl)methyl]-2-nitroaniline
CID 43785510
N-[cyclopropyl(phenyl)methyl]-4-fluoro-2-nitroaniline
CID 60706732
N-[cyclopropyl-(4-methylphenyl)methyl]-2-methoxyaniline
CID 43757802
N-[cyclopentyl(thiophen-2-yl)methyl]-2-nitroaniline
CID 43785516
2-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline
CID 124679742
azane;2-nitro-N-propan-2-ylaniline
CID 174872000
3-(4-methylphenyl)-2-(2-nitroanilino)-3-piperidin-1-ylpropanal
CID 139535757
4-[[cyclobutyl(phenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 133286323
2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline
CID 43757682
N-[cyclopropyl(phenyl)methyl]-8-nitroisoquinolin-5-amine
CID 18133146
3-(4-methylphenyl)-2-(2-nitroanilino)propan-1-ol
CID 156674405
N-[(S)-cyclopropyl(phenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 41024306

Frequently Asked Questions

What is the IUPAC name of N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-2-nitroaniline?
The IUPAC name of N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-2-nitroaniline (CID 32806144) is N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-2-nitroaniline.
What is the SMILES notation for N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-2-nitroaniline?
The canonical SMILES for N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-2-nitroaniline is Cc1ccc([C@H](Nc2ccccc2[N+](=O)[O-])C2CC2)cc1.
What is the InChIKey of N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-2-nitroaniline?
The InChIKey is XOJIKVQLERGBRV-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-12-6-8-13(9-7-12)17(14-10-11-14)18-15-4-2-3-5-16(15)19(20)21/h2-9,14,17-18H,10-11H2,1H3/t17-/m0/s1.
What are the key properties of N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-2-nitroaniline?
N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-2-nitroaniline has a molecular weight of 282.34 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-2-nitroaniline is sourced from PubChem (CID 32806144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).