5-methyl-2-nitro-N-(3-phenylcyclobutyl)aniline

C17H18N2O2 — CID 115912369

IUPAC5-methyl-2-nitro-N-(3-phenylcyclobutyl)aniline
SMILESCc1ccc([N+](=O)[O-])c(NC2CC(c3ccccc3)C2)c1
InChIInChI=1S/C17H18N2O2/c1-12-7-8-17(19(20)21)16(9-12)18-15-10-14(11-15)13-5-3-2-4-6-13/h2-9,14-15,18H,10-11H2,1H3
InChIKeyQMSDGBXIIDNHMJ-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.26
Rot. Bonds4

About 5-methyl-2-nitro-N-(3-phenylcyclobutyl)aniline

5-methyl-2-nitro-N-(3-phenylcyclobutyl)aniline (PubChem CID 115912369) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 5-methyl-2-nitro-N-(3-phenylcyclobutyl)aniline.

Molecular Properties

Compound Name5-methyl-2-nitro-N-(3-phenylcyclobutyl)aniline
PubChem CID115912369
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name5-methyl-2-nitro-N-(3-phenylcyclobutyl)aniline
SMILESCc1ccc([N+](=O)[O-])c(NC2CC(c3ccccc3)C2)c1
InChIInChI=1S/C17H18N2O2/c1-12-7-8-17(19(20)21)16(9-12)18-15-10-14(11-15)13-5-3-2-4-6-13/h2-9,14-15,18H,10-11H2,1H3
InChIKeyQMSDGBXIIDNHMJ-UHFFFAOYSA-N
XLogP4.26
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.26
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'}

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Related Compounds

2,6-dimethyl-N-(5-methyl-2-nitrophenyl)oxan-4-amine
CID 112548558
4-chloro-2-nitro-N-(3-phenylcyclobutyl)aniline
CID 43686373
N-[3-(4-bromophenyl)cyclobutyl]-2-nitroaniline
CID 43718231
2-fluoro-5-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline
CID 43634988
2-[cyclopropylmethyl-[3-(5-methyl-2-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061552
N-(4-methyl-2-nitrophenyl)-2-phenyloxan-4-amine
CID 133473991
2-bromo-5-methyl-N-[3-(3-methylphenyl)cyclobutyl]aniline
CID 82761577
4-(5-methyl-2-nitroanilino)piperidine-1-carboxamide
CID 115912396
2-ethyl-2-methyl-N-(5-methyl-2-nitrophenyl)oxan-4-amine
CID 115912407
N-chloro-5-methyl-2-nitroaniline
CID 13272651
N-(5-methyl-2-nitrophenyl)pyridin-1-ium-1-amine
CID 101077307
tert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate
CID 103748376

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-nitro-N-(3-phenylcyclobutyl)aniline?
The IUPAC name of 5-methyl-2-nitro-N-(3-phenylcyclobutyl)aniline (CID 115912369) is 5-methyl-2-nitro-N-(3-phenylcyclobutyl)aniline.
What is the SMILES notation for 5-methyl-2-nitro-N-(3-phenylcyclobutyl)aniline?
The canonical SMILES for 5-methyl-2-nitro-N-(3-phenylcyclobutyl)aniline is Cc1ccc([N+](=O)[O-])c(NC2CC(c3ccccc3)C2)c1.
What is the InChIKey of 5-methyl-2-nitro-N-(3-phenylcyclobutyl)aniline?
The InChIKey is QMSDGBXIIDNHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-12-7-8-17(19(20)21)16(9-12)18-15-10-14(11-15)13-5-3-2-4-6-13/h2-9,14-15,18H,10-11H2,1H3.
What are the key properties of 5-methyl-2-nitro-N-(3-phenylcyclobutyl)aniline?
5-methyl-2-nitro-N-(3-phenylcyclobutyl)aniline has a molecular weight of 282.34 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-nitro-N-(3-phenylcyclobutyl)aniline is sourced from PubChem (CID 115912369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).