2-(1-chloroethyl)-N-(4-phenylbutyl)aniline

C18H22ClN — CID 114334693

IUPAC2-(1-chloroethyl)-N-(4-phenylbutyl)aniline
SMILESCC(Cl)c1ccccc1NCCCCc1ccccc1
InChIInChI=1S/C18H22ClN/c1-15(19)17-12-5-6-13-18(17)20-14-8-7-11-16-9-3-2-4-10-16/h2-6,9-10,12-13,15,20H,7-8,11,14H2,1H3
InChIKeyIGIZBGHPHQDIPO-UHFFFAOYSA-N
MW287.83 g/mol
LogP5.42
Rot. Bonds7

About 2-(1-chloroethyl)-N-(4-phenylbutyl)aniline

2-(1-chloroethyl)-N-(4-phenylbutyl)aniline (PubChem CID 114334693) has the molecular formula C18H22ClN and a molecular weight of 287.83 g/mol. Its IUPAC name is 2-(1-chloroethyl)-N-(4-phenylbutyl)aniline.

Molecular Properties

Compound Name2-(1-chloroethyl)-N-(4-phenylbutyl)aniline
PubChem CID114334693
Molecular FormulaC18H22ClN
Molecular Weight287.83 g/mol
Exact Mass287.14
IUPAC Name2-(1-chloroethyl)-N-(4-phenylbutyl)aniline
SMILESCC(Cl)c1ccccc1NCCCCc1ccccc1
InChIInChI=1S/C18H22ClN/c1-15(19)17-12-5-6-13-18(17)20-14-8-7-11-16-9-3-2-4-10-16/h2-6,9-10,12-13,15,20H,7-8,11,14H2,1H3
InChIKeyIGIZBGHPHQDIPO-UHFFFAOYSA-N
XLogP5.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.83
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline
CID 65446525
2-(1-chloroethyl)-N-(2-phenoxyethyl)aniline
CID 65030325
2-bromo-N-(4-phenylbutyl)aniline
CID 114333139
2,3-dichloro-N-(4-phenylbutyl)aniline
CID 114333166
N-pentyl-2-propan-2-ylaniline
CID 29268175
2,5-dimethyl-N-(4-phenylbutyl)aniline
CID 114333158
2-(difluoromethoxy)-N-(4-phenylbutyl)aniline
CID 114333183
4-(2-propan-2-ylanilino)butan-1-ol
CID 54803429
2-tert-butyl-N-(3-phenylpropyl)aniline
CID 39366741
1,1-dichloroethane;pentylbenzene
CID 158559289
2-chloro-N-(3-phenylpropyl)propan-1-amine
CID 65024000
2-(1-chloroethyl)-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114531766

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-N-(4-phenylbutyl)aniline?
The IUPAC name of 2-(1-chloroethyl)-N-(4-phenylbutyl)aniline (CID 114334693) is 2-(1-chloroethyl)-N-(4-phenylbutyl)aniline.
What is the SMILES notation for 2-(1-chloroethyl)-N-(4-phenylbutyl)aniline?
The canonical SMILES for 2-(1-chloroethyl)-N-(4-phenylbutyl)aniline is CC(Cl)c1ccccc1NCCCCc1ccccc1.
What is the InChIKey of 2-(1-chloroethyl)-N-(4-phenylbutyl)aniline?
The InChIKey is IGIZBGHPHQDIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN/c1-15(19)17-12-5-6-13-18(17)20-14-8-7-11-16-9-3-2-4-10-16/h2-6,9-10,12-13,15,20H,7-8,11,14H2,1H3.
What are the key properties of 2-(1-chloroethyl)-N-(4-phenylbutyl)aniline?
2-(1-chloroethyl)-N-(4-phenylbutyl)aniline has a molecular weight of 287.83 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-N-(4-phenylbutyl)aniline is sourced from PubChem (CID 114334693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).