N-[(2-cyclopropylphenyl)methyl]-2-methyl-5-nitroaniline

C17H18N2O2 — CID 79970577

IUPACN-[(2-cyclopropylphenyl)methyl]-2-methyl-5-nitroaniline
SMILESCc1ccc([N+](=O)[O-])cc1NCc1ccccc1C1CC1
InChIInChI=1S/C17H18N2O2/c1-12-6-9-15(19(20)21)10-17(12)18-11-14-4-2-3-5-16(14)13-7-8-13/h2-6,9-10,13,18H,7-8,11H2,1H3
InChIKeyFOLPIMHFJSKOGO-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.39
Rot. Bonds5

About N-[(2-cyclopropylphenyl)methyl]-2-methyl-5-nitroaniline

N-[(2-cyclopropylphenyl)methyl]-2-methyl-5-nitroaniline (PubChem CID 79970577) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is N-[(2-cyclopropylphenyl)methyl]-2-methyl-5-nitroaniline.

Molecular Properties

Compound NameN-[(2-cyclopropylphenyl)methyl]-2-methyl-5-nitroaniline
PubChem CID79970577
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC NameN-[(2-cyclopropylphenyl)methyl]-2-methyl-5-nitroaniline
SMILESCc1ccc([N+](=O)[O-])cc1NCc1ccccc1C1CC1
InChIInChI=1S/C17H18N2O2/c1-12-6-9-15(19(20)21)10-17(12)18-11-14-4-2-3-5-16(14)13-7-8-13/h2-6,9-10,13,18H,7-8,11H2,1H3
InChIKeyFOLPIMHFJSKOGO-UHFFFAOYSA-N
XLogP4.39
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 ≤ 54.39
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

N-[2-(2-fluorophenyl)ethyl]-2-methyl-5-nitroaniline
CID 62589948
N-(2-cyclopentylethyl)-2-methyl-5-nitroaniline
CID 63535583
N-[(2,4-dinitrophenyl)methyl]-2-methylaniline
CID 66221993
5-methoxy-2-[(2-methyl-5-nitroanilino)methyl]phenol
CID 61261387
2-methyl-5-nitro-N-(3,3,3-trifluoropropyl)aniline
CID 63227359
2-chloro-N-[(2-ethylphenyl)methyl]-5-nitroaniline
CID 63444733
2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid
CID 60661537
actinium;2-(2-methyl-5-nitroanilino)ethylazanide
CID 21364796
2-chloro-N-[(2-chlorophenyl)methyl]-5-nitroaniline
CID 43718808
N-[(5-chlorofuran-2-yl)methyl]-2-methyl-5-nitroaniline
CID 60780449
N-[(3,4-difluorophenyl)methyl]-2-methyl-5-nitroaniline
CID 43425335
2-methyl-5-nitro-N-(2-phenoxyethyl)aniline
CID 60720575

Frequently Asked Questions

What is the IUPAC name of N-[(2-cyclopropylphenyl)methyl]-2-methyl-5-nitroaniline?
The IUPAC name of N-[(2-cyclopropylphenyl)methyl]-2-methyl-5-nitroaniline (CID 79970577) is N-[(2-cyclopropylphenyl)methyl]-2-methyl-5-nitroaniline.
What is the SMILES notation for N-[(2-cyclopropylphenyl)methyl]-2-methyl-5-nitroaniline?
The canonical SMILES for N-[(2-cyclopropylphenyl)methyl]-2-methyl-5-nitroaniline is Cc1ccc([N+](=O)[O-])cc1NCc1ccccc1C1CC1.
What is the InChIKey of N-[(2-cyclopropylphenyl)methyl]-2-methyl-5-nitroaniline?
The InChIKey is FOLPIMHFJSKOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-12-6-9-15(19(20)21)10-17(12)18-11-14-4-2-3-5-16(14)13-7-8-13/h2-6,9-10,13,18H,7-8,11H2,1H3.
What are the key properties of N-[(2-cyclopropylphenyl)methyl]-2-methyl-5-nitroaniline?
N-[(2-cyclopropylphenyl)methyl]-2-methyl-5-nitroaniline has a molecular weight of 282.34 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyclopropylphenyl)methyl]-2-methyl-5-nitroaniline is sourced from PubChem (CID 79970577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).