N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline

C15H15ClN2O2 — CID 115281337

IUPACN-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline
SMILESCCc1ccc(NCc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H15ClN2O2/c1-2-11-3-6-13(7-4-11)17-10-12-5-8-14(16)15(9-12)18(19)20/h3-9,17H,2,10H2,1H3
InChIKeyFQPFWNUXQTUDRU-UHFFFAOYSA-N
MW290.75 g/mol
LogP4.42
Rot. Bonds5

About N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline

N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline (PubChem CID 115281337) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline
PubChem CID115281337
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC NameN-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline
SMILESCCc1ccc(NCc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H15ClN2O2/c1-2-11-3-6-13(7-4-11)17-10-12-5-8-14(16)15(9-12)18(19)20/h3-9,17H,2,10H2,1H3
InChIKeyFQPFWNUXQTUDRU-UHFFFAOYSA-N
XLogP4.42
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 54.42
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-[(4-chloro-3-nitrophenyl)methyl]-4-methoxyaniline
CID 71710682
3-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 82864531
4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline
CID 22217217
4-[(4-ethylanilino)methyl]-N,N-dimethyl-2-nitroaniline
CID 91674488
4-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 29053395
N-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline
CID 81301254
N-[(4-chloro-3-nitrophenyl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 115281341
4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitroaniline
CID 62121278
N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylaniline
CID 115281331
N-[(4-chloro-3-fluorophenyl)methyl]-4-ethyl-3-nitroaniline
CID 63445324
2-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-5-methylaniline
CID 107634704
4,5-dichloro-N-[(4-ethylphenyl)methyl]-2-nitroaniline
CID 106900043

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline (CID 115281337) is N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline is CCc1ccc(NCc2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline?
The InChIKey is FQPFWNUXQTUDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-2-11-3-6-13(7-4-11)17-10-12-5-8-14(16)15(9-12)18(19)20/h3-9,17H,2,10H2,1H3.
What are the key properties of N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline?
N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline has a molecular weight of 290.75 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline is sourced from PubChem (CID 115281337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).