N-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitroaniline

C16H18N2O3 — CID 107851184

IUPACN-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitroaniline
SMILESCOc1cccc(CCNc2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C16H18N2O3/c1-12-15(7-4-8-16(12)18(19)20)17-10-9-13-5-3-6-14(11-13)21-2/h3-8,11,17H,9-10H2,1-2H3
InChIKeyJZFMMKMEVHEWRA-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.57
Rot. Bonds6

About N-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitroaniline

N-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitroaniline (PubChem CID 107851184) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitroaniline
PubChem CID107851184
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitroaniline
SMILESCOc1cccc(CCNc2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C16H18N2O3/c1-12-15(7-4-8-16(12)18(19)20)17-10-9-13-5-3-6-14(11-13)21-2/h3-8,11,17H,9-10H2,1-2H3
InChIKeyJZFMMKMEVHEWRA-UHFFFAOYSA-N
XLogP3.57
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-N-[2-(3-methylphenyl)ethyl]-3-nitroaniline
CID 63539672
3-N-[2-(3-methoxyphenyl)ethyl]-2-methylbenzene-1,3-diamine
CID 107844867
N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-nitroaniline
CID 18512135
5-bromo-N-[2-(3-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 103768218
methyl 3-(2-methyl-3-nitroanilino)propanoate
CID 63076226
2-N-[2-(3-methoxyphenyl)ethyl]benzene-1,2-diamine
CID 107844845
2-methyl-3-nitro-N-octylaniline
CID 43719582
N-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline
CID 43718638
2-[4-[2-(3-methoxyphenyl)ethylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 15996967
N-ethyl-2-methyl-3-nitroaniline
CID 43425875
2-methyl-N-(3-methylsulfonylpropyl)-3-nitroaniline
CID 55147758
2-[3-(2-methyl-3-nitroanilino)propoxy]ethanol
CID 106306790

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitroaniline?
The IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitroaniline (CID 107851184) is N-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitroaniline.
What is the SMILES notation for N-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitroaniline?
The canonical SMILES for N-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitroaniline is COc1cccc(CCNc2cccc([N+](=O)[O-])c2C)c1.
What is the InChIKey of N-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitroaniline?
The InChIKey is JZFMMKMEVHEWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-12-15(7-4-8-16(12)18(19)20)17-10-9-13-5-3-6-14(11-13)21-2/h3-8,11,17H,9-10H2,1-2H3.
What are the key properties of N-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitroaniline?
N-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitroaniline has a molecular weight of 286.33 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitroaniline is sourced from PubChem (CID 107851184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).