2-methyl-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline

C13H18N2O2 — CID 43718517

IUPAC2-methyl-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline
SMILESCc1ccc([N+](=O)[O-])cc1NC(C)C1(C)CC1
InChIInChI=1S/C13H18N2O2/c1-9-4-5-11(15(16)17)8-12(9)14-10(2)13(3)6-7-13/h4-5,8,10,14H,6-7H2,1-3H3
InChIKeyVFGHKMFTCCOYBZ-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.50
Rot. Bonds4

About 2-methyl-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline

2-methyl-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline (PubChem CID 43718517) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-methyl-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline.

Molecular Properties

Compound Name2-methyl-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline
PubChem CID43718517
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-methyl-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline
SMILESCc1ccc([N+](=O)[O-])cc1NC(C)C1(C)CC1
InChIInChI=1S/C13H18N2O2/c1-9-4-5-11(15(16)17)8-12(9)14-10(2)13(3)6-7-13/h4-5,8,10,14H,6-7H2,1-3H3
InChIKeyVFGHKMFTCCOYBZ-UHFFFAOYSA-N
XLogP3.50
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.50
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-methoxy-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline
CID 43717772
2-[1-(2-methyl-5-nitroanilino)ethyl]benzene-1,3-diol
CID 107710663
(2-methyl-5-nitrophenyl)hydrazine
CID 3918674
1-N,1-N,3-trimethyl-2-N-(2-methyl-5-nitrophenyl)butane-1,2-diamine
CID 55091839
1-N,1-N-dimethyl-3-N-(2-methyl-5-nitrophenyl)butane-1,3-diamine
CID 62589216
N-ethyl-2-(2-methyl-5-nitroanilino)propanamide
CID 55023374
N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-5-nitroaniline
CID 54897879
N-[1-(2,5-difluorophenyl)ethyl]-2-methyl-5-nitroaniline
CID 43718530
2-methyl-N-[1-(1-methylpiperidin-3-yl)ethyl]-5-nitroaniline
CID 43718443
(2-methyl-5-nitroanilino)carbamic acid
CID 174219510
N-[1-(5-ethylthiophen-2-yl)ethyl]-2-methyl-5-nitroaniline
CID 61334760
N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-methyl-5-nitroaniline
CID 82774950

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline?
The IUPAC name of 2-methyl-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline (CID 43718517) is 2-methyl-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline.
What is the SMILES notation for 2-methyl-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline?
The canonical SMILES for 2-methyl-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline is Cc1ccc([N+](=O)[O-])cc1NC(C)C1(C)CC1.
What is the InChIKey of 2-methyl-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline?
The InChIKey is VFGHKMFTCCOYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9-4-5-11(15(16)17)8-12(9)14-10(2)13(3)6-7-13/h4-5,8,10,14H,6-7H2,1-3H3.
What are the key properties of 2-methyl-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline?
2-methyl-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline has a molecular weight of 234.30 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline is sourced from PubChem (CID 43718517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).