2,3-dichloro-N-(4-phenylbutyl)aniline

C16H17Cl2N — CID 114333166

IUPAC2,3-dichloro-N-(4-phenylbutyl)aniline
SMILESClc1cccc(NCCCCc2ccccc2)c1Cl
InChIInChI=1S/C16H17Cl2N/c17-14-10-6-11-15(16(14)18)19-12-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10-11,19H,4-5,9,12H2
InChIKeyYOEWEVMZXOSEQB-UHFFFAOYSA-N
MW294.23 g/mol
LogP5.43
Rot. Bonds6

About 2,3-dichloro-N-(4-phenylbutyl)aniline

2,3-dichloro-N-(4-phenylbutyl)aniline (PubChem CID 114333166) has the molecular formula C16H17Cl2N and a molecular weight of 294.23 g/mol. Its IUPAC name is 2,3-dichloro-N-(4-phenylbutyl)aniline.

Molecular Properties

Compound Name2,3-dichloro-N-(4-phenylbutyl)aniline
PubChem CID114333166
Molecular FormulaC16H17Cl2N
Molecular Weight294.23 g/mol
Exact Mass293.07
IUPAC Name2,3-dichloro-N-(4-phenylbutyl)aniline
SMILESClc1cccc(NCCCCc2ccccc2)c1Cl
InChIInChI=1S/C16H17Cl2N/c17-14-10-6-11-15(16(14)18)19-12-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10-11,19H,4-5,9,12H2
InChIKeyYOEWEVMZXOSEQB-UHFFFAOYSA-N
XLogP5.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.23
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(2,3-dichloroanilino)pentanoic acid
CID 28972138
2,3-dichloro-N-(3-fluoropropyl)aniline
CID 81106558
2-chloro-6-(3-phenylpropylamino)benzenecarbothioamide
CID 62495977
2-bromo-N-(4-phenylbutyl)aniline
CID 114333139
2-chloro-5-fluoro-N-(4-phenylbutyl)aniline
CID 107528122
2-(1-chloroethyl)-N-(4-phenylbutyl)aniline
CID 114334693
2,5-dichloro-N-(3-phenylpropyl)aniline
CID 29049060
2,3-dichloro-N-[2-(4-methoxyphenyl)ethyl]aniline
CID 54797935
2-chloro-1-N-(3-phenylpropyl)benzene-1,4-diamine
CID 54944572
3-chloro-N-(3-phenylpropyl)pyridin-4-amine
CID 79770520
3-(2-chloroanilino)-N-(3-phenylpropyl)propanamide
CID 109030837
3-(2,3-dichloroanilino)propanenitrile
CID 39243546

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-(4-phenylbutyl)aniline?
The IUPAC name of 2,3-dichloro-N-(4-phenylbutyl)aniline (CID 114333166) is 2,3-dichloro-N-(4-phenylbutyl)aniline.
What is the SMILES notation for 2,3-dichloro-N-(4-phenylbutyl)aniline?
The canonical SMILES for 2,3-dichloro-N-(4-phenylbutyl)aniline is Clc1cccc(NCCCCc2ccccc2)c1Cl.
What is the InChIKey of 2,3-dichloro-N-(4-phenylbutyl)aniline?
The InChIKey is YOEWEVMZXOSEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N/c17-14-10-6-11-15(16(14)18)19-12-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10-11,19H,4-5,9,12H2.
What are the key properties of 2,3-dichloro-N-(4-phenylbutyl)aniline?
2,3-dichloro-N-(4-phenylbutyl)aniline has a molecular weight of 294.23 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-(4-phenylbutyl)aniline is sourced from PubChem (CID 114333166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).