3-chloro-2-(3-ethylphenyl)-N-(4-methoxybutyl)aniline

C19H24ClNO — CID 59397507

IUPAC3-chloro-2-(3-ethylphenyl)-N-(4-methoxybutyl)aniline
SMILESCCc1cccc(-c2c(Cl)cccc2NCCCCOC)c1
InChIInChI=1S/C19H24ClNO/c1-3-15-8-6-9-16(14-15)19-17(20)10-7-11-18(19)21-12-4-5-13-22-2/h6-11,14,21H,3-5,12-13H2,1-2H3
InChIKeyYMWJJDPQKUWWNC-UHFFFAOYSA-N
MW317.86 g/mol
LogP5.41
Rot. Bonds8

About 3-chloro-2-(3-ethylphenyl)-N-(4-methoxybutyl)aniline

3-chloro-2-(3-ethylphenyl)-N-(4-methoxybutyl)aniline (PubChem CID 59397507) has the molecular formula C19H24ClNO and a molecular weight of 317.86 g/mol. Its IUPAC name is 3-chloro-2-(3-ethylphenyl)-N-(4-methoxybutyl)aniline.

Molecular Properties

Compound Name3-chloro-2-(3-ethylphenyl)-N-(4-methoxybutyl)aniline
PubChem CID59397507
Molecular FormulaC19H24ClNO
Molecular Weight317.86 g/mol
Exact Mass317.15
IUPAC Name3-chloro-2-(3-ethylphenyl)-N-(4-methoxybutyl)aniline
SMILESCCc1cccc(-c2c(Cl)cccc2NCCCCOC)c1
InChIInChI=1S/C19H24ClNO/c1-3-15-8-6-9-16(14-15)19-17(20)10-7-11-18(19)21-12-4-5-13-22-2/h6-11,14,21H,3-5,12-13H2,1-2H3
InChIKeyYMWJJDPQKUWWNC-UHFFFAOYSA-N
XLogP5.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.86
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(3-ethylphenyl)-N-(4-methoxybutyl)aniline?
The IUPAC name of 3-chloro-2-(3-ethylphenyl)-N-(4-methoxybutyl)aniline (CID 59397507) is 3-chloro-2-(3-ethylphenyl)-N-(4-methoxybutyl)aniline.
What is the SMILES notation for 3-chloro-2-(3-ethylphenyl)-N-(4-methoxybutyl)aniline?
The canonical SMILES for 3-chloro-2-(3-ethylphenyl)-N-(4-methoxybutyl)aniline is CCc1cccc(-c2c(Cl)cccc2NCCCCOC)c1.
What is the InChIKey of 3-chloro-2-(3-ethylphenyl)-N-(4-methoxybutyl)aniline?
The InChIKey is YMWJJDPQKUWWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO/c1-3-15-8-6-9-16(14-15)19-17(20)10-7-11-18(19)21-12-4-5-13-22-2/h6-11,14,21H,3-5,12-13H2,1-2H3.
What are the key properties of 3-chloro-2-(3-ethylphenyl)-N-(4-methoxybutyl)aniline?
3-chloro-2-(3-ethylphenyl)-N-(4-methoxybutyl)aniline has a molecular weight of 317.86 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(3-ethylphenyl)-N-(4-methoxybutyl)aniline is sourced from PubChem (CID 59397507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).