[4-methyl-N-[2-(2-nitrophenyl)ethyl]anilino] formate

C16H16N2O4 — CID 151480150

IUPAC[4-methyl-N-[2-(2-nitrophenyl)ethyl]anilino] formate
SMILESCc1ccc(N(CCc2ccccc2[N+](=O)[O-])OC=O)cc1
InChIInChI=1S/C16H16N2O4/c1-13-6-8-15(9-7-13)17(22-12-19)11-10-14-4-2-3-5-16(14)18(20)21/h2-9,12H,10-11H2,1H3
InChIKeyPMHKAJBELLCBKB-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.04
Rot. Bonds7

About [4-methyl-N-[2-(2-nitrophenyl)ethyl]anilino] formate

[4-methyl-N-[2-(2-nitrophenyl)ethyl]anilino] formate (PubChem CID 151480150) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is [4-methyl-N-[2-(2-nitrophenyl)ethyl]anilino] formate.

Molecular Properties

Compound Name[4-methyl-N-[2-(2-nitrophenyl)ethyl]anilino] formate
PubChem CID151480150
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name[4-methyl-N-[2-(2-nitrophenyl)ethyl]anilino] formate
SMILESCc1ccc(N(CCc2ccccc2[N+](=O)[O-])OC=O)cc1
InChIInChI=1S/C16H16N2O4/c1-13-6-8-15(9-7-13)17(22-12-19)11-10-14-4-2-3-5-16(14)18(20)21/h2-9,12H,10-11H2,1H3
InChIKeyPMHKAJBELLCBKB-UHFFFAOYSA-N
XLogP3.04
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-methyl-N-[2-(2-nitrophenyl)ethyl]anilino] formate 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-[4-[formyl-[(2-nitrophenyl)methyl]amino]phenyl]-N-[(2-nitrophenyl)methyl]formamide
CID 87261695
N-ethyl-N-[2-(2-nitrophenyl)ethyl]aniline;hydrochloride
CID 70525444
2-methoxy-N-(2-methoxyethyl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 78807389
methanol;(2-nitrophenyl)methanol
CID 70046885
(2-nitrophenyl)methanol
CID 11923
4-methyl-2-[(2-nitrophenyl)methoxy]benzaldehyde
CID 142459215
(1S)-1-(4-methylphenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
CID 81349422
2-[carboxymethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid
CID 63645958
4-methyl-1-nitro-2-[(2-nitrophenyl)methoxy]benzene
CID 41459081
1-nitro-2-(2-phenylethyl)benzene;(2-nitrophenyl)methyl 4-methylbenzenesulfonate
CID 158309299
1,1-dimethyl-2-[2-(2-nitrophenyl)ethyl]hydrazine
CID 83014156
1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60664546

Frequently Asked Questions

What is the IUPAC name of [4-methyl-N-[2-(2-nitrophenyl)ethyl]anilino] formate?
The IUPAC name of [4-methyl-N-[2-(2-nitrophenyl)ethyl]anilino] formate (CID 151480150) is [4-methyl-N-[2-(2-nitrophenyl)ethyl]anilino] formate.
What is the SMILES notation for [4-methyl-N-[2-(2-nitrophenyl)ethyl]anilino] formate?
The canonical SMILES for [4-methyl-N-[2-(2-nitrophenyl)ethyl]anilino] formate is Cc1ccc(N(CCc2ccccc2[N+](=O)[O-])OC=O)cc1.
What is the InChIKey of [4-methyl-N-[2-(2-nitrophenyl)ethyl]anilino] formate?
The InChIKey is PMHKAJBELLCBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-13-6-8-15(9-7-13)17(22-12-19)11-10-14-4-2-3-5-16(14)18(20)21/h2-9,12H,10-11H2,1H3.
What are the key properties of [4-methyl-N-[2-(2-nitrophenyl)ethyl]anilino] formate?
[4-methyl-N-[2-(2-nitrophenyl)ethyl]anilino] formate has a molecular weight of 300.31 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-N-[2-(2-nitrophenyl)ethyl]anilino] formate is sourced from PubChem (CID 151480150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).