N-[(4-ethylphenyl)methyl]-3-methyl-5-nitroaniline

C16H18N2O2 — CID 106900069

IUPACN-[(4-ethylphenyl)methyl]-3-methyl-5-nitroaniline
SMILESCCc1ccc(CNc2cc(C)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H18N2O2/c1-3-13-4-6-14(7-5-13)11-17-15-8-12(2)9-16(10-15)18(19)20/h4-10,17H,3,11H2,1-2H3
InChIKeyIXKDUVQUNCZCAX-UHFFFAOYSA-N
MW270.33 g/mol
LogP4.08
Rot. Bonds5

About N-[(4-ethylphenyl)methyl]-3-methyl-5-nitroaniline

N-[(4-ethylphenyl)methyl]-3-methyl-5-nitroaniline (PubChem CID 106900069) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-3-methyl-5-nitroaniline.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-3-methyl-5-nitroaniline
PubChem CID106900069
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC NameN-[(4-ethylphenyl)methyl]-3-methyl-5-nitroaniline
SMILESCCc1ccc(CNc2cc(C)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H18N2O2/c1-3-13-4-6-14(7-5-13)11-17-15-8-12(2)9-16(10-15)18(19)20/h4-10,17H,3,11H2,1-2H3
InChIKeyIXKDUVQUNCZCAX-UHFFFAOYSA-N
XLogP4.08
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 ≤ 54.08
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

3-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 112649015
3-N-[(4-chlorophenyl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80750558
2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649289
4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994
2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43742237
4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline
CID 79768069
3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 80530893
3-methyl-5-nitro-N-prop-2-enylaniline
CID 112649174
3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 60876177
N-(2-ethoxyethyl)-3-methyl-5-nitroaniline
CID 112648993
3-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
CID 107334423
3-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 82864531

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-3-methyl-5-nitroaniline?
The IUPAC name of N-[(4-ethylphenyl)methyl]-3-methyl-5-nitroaniline (CID 106900069) is N-[(4-ethylphenyl)methyl]-3-methyl-5-nitroaniline.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-3-methyl-5-nitroaniline?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-3-methyl-5-nitroaniline is CCc1ccc(CNc2cc(C)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-3-methyl-5-nitroaniline?
The InChIKey is IXKDUVQUNCZCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-3-13-4-6-14(7-5-13)11-17-15-8-12(2)9-16(10-15)18(19)20/h4-10,17H,3,11H2,1-2H3.
What are the key properties of N-[(4-ethylphenyl)methyl]-3-methyl-5-nitroaniline?
N-[(4-ethylphenyl)methyl]-3-methyl-5-nitroaniline has a molecular weight of 270.33 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-3-methyl-5-nitroaniline is sourced from PubChem (CID 106900069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).