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

C16H18N2O2 — CID 63539672

IUPAC2-methyl-N-[2-(3-methylphenyl)ethyl]-3-nitroaniline
SMILESCc1cccc(CCNc2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C16H18N2O2/c1-12-5-3-6-14(11-12)9-10-17-15-7-4-8-16(13(15)2)18(19)20/h3-8,11,17H,9-10H2,1-2H3
InChIKeyPFECPWYLUJCKBR-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.87
Rot. Bonds5

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

2-methyl-N-[2-(3-methylphenyl)ethyl]-3-nitroaniline (PubChem CID 63539672) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-methyl-N-[2-(3-methylphenyl)ethyl]-3-nitroaniline.

Molecular Properties

Compound Name2-methyl-N-[2-(3-methylphenyl)ethyl]-3-nitroaniline
PubChem CID63539672
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name2-methyl-N-[2-(3-methylphenyl)ethyl]-3-nitroaniline
SMILESCc1cccc(CCNc2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C16H18N2O2/c1-12-5-3-6-14(11-12)9-10-17-15-7-4-8-16(13(15)2)18(19)20/h3-8,11,17H,9-10H2,1-2H3
InChIKeyPFECPWYLUJCKBR-UHFFFAOYSA-N
XLogP3.87
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.87
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-(3-methoxyphenyl)ethyl]-2-methyl-3-nitroaniline
CID 107851184
N-[2-(3-methylphenyl)ethyl]-3-nitropyridin-4-amine
CID 55062133
N-[2-(3-methylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline
CID 133400838
1-N-[2-(3-methylphenyl)ethyl]-4-nitrobenzene-1,2-diamine
CID 62506976
N-ethyl-2-methyl-3-nitroaniline
CID 43425875
2-methyl-3-nitro-N-octylaniline
CID 43719582
2-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-nitroaniline
CID 63242274
methyl 3-(2-methyl-3-nitroanilino)propanoate
CID 63076226
2-methyl-N-(3-methylsulfonylpropyl)-3-nitroaniline
CID 55147758
1-N-methyl-3-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzene-1,3-diamine
CID 80799620
N,N-dimethyl-3-(2-methyl-3-nitroanilino)propanamide
CID 63076224
2,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]aniline
CID 43519963

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(3-methylphenyl)ethyl]-3-nitroaniline?
The IUPAC name of 2-methyl-N-[2-(3-methylphenyl)ethyl]-3-nitroaniline (CID 63539672) is 2-methyl-N-[2-(3-methylphenyl)ethyl]-3-nitroaniline.
What is the SMILES notation for 2-methyl-N-[2-(3-methylphenyl)ethyl]-3-nitroaniline?
The canonical SMILES for 2-methyl-N-[2-(3-methylphenyl)ethyl]-3-nitroaniline is Cc1cccc(CCNc2cccc([N+](=O)[O-])c2C)c1.
What is the InChIKey of 2-methyl-N-[2-(3-methylphenyl)ethyl]-3-nitroaniline?
The InChIKey is PFECPWYLUJCKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-12-5-3-6-14(11-12)9-10-17-15-7-4-8-16(13(15)2)18(19)20/h3-8,11,17H,9-10H2,1-2H3.
What are the key properties of 2-methyl-N-[2-(3-methylphenyl)ethyl]-3-nitroaniline?
2-methyl-N-[2-(3-methylphenyl)ethyl]-3-nitroaniline has a molecular weight of 270.33 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(3-methylphenyl)ethyl]-3-nitroaniline is sourced from PubChem (CID 63539672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).