2-(4-chloro-N-hexylanilino)acetic acid

C14H20ClNO2 — CID 60834817

IUPAC2-(4-chloro-N-hexylanilino)acetic acid
SMILESCCCCCCN(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO2/c1-2-3-4-5-10-16(11-14(17)18)13-8-6-12(15)7-9-13/h6-9H,2-5,10-11H2,1H3,(H,17,18)
InChIKeyJVQNWDJVFMAUDE-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.81
Rot. Bonds8

About 2-(4-chloro-N-hexylanilino)acetic acid

2-(4-chloro-N-hexylanilino)acetic acid (PubChem CID 60834817) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 2-(4-chloro-N-hexylanilino)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-N-hexylanilino)acetic acid
PubChem CID60834817
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name2-(4-chloro-N-hexylanilino)acetic acid
SMILESCCCCCCN(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO2/c1-2-3-4-5-10-16(11-14(17)18)13-8-6-12(15)7-9-13/h6-9H,2-5,10-11H2,1H3,(H,17,18)
InChIKeyJVQNWDJVFMAUDE-UHFFFAOYSA-N
XLogP3.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.81
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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Related Compounds

2-(4-chloro-N-pentylanilino)acetic acid
CID 60834965
2-(4-chloro-N-octanoylanilino)acetic acid
CID 60826659
2-[4-chloro-N-(3-methylbut-3-enyl)anilino]acetic acid
CID 114473132
2-[N-(carboxymethyl)-4-decylanilino]acetic acid
CID 154356401
2-(N-butyl-4-ethylsulfonylanilino)acetic acid
CID 18972370
2-(4-chloro-N-[3-(methylamino)-3-oxopropyl]anilino)acetic acid
CID 62324660
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
2-[4-chloro-N-(2-methylidenebutyl)anilino]acetic acid
CID 66045975
3-(3-chloro-4-fluoro-N-pentylanilino)propanoic acid
CID 82318103
2-(4-chloro-N-[2-(dimethylamino)-2-oxoethyl]anilino)acetic acid
CID 54925633
2-(4-dodecyl-N-ethylanilino)acetic acid
CID 139931897
2-(4-chloro-N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]anilino)acetic acid
CID 60832897

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-hexylanilino)acetic acid?
The IUPAC name of 2-(4-chloro-N-hexylanilino)acetic acid (CID 60834817) is 2-(4-chloro-N-hexylanilino)acetic acid.
What is the SMILES notation for 2-(4-chloro-N-hexylanilino)acetic acid?
The canonical SMILES for 2-(4-chloro-N-hexylanilino)acetic acid is CCCCCCN(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chloro-N-hexylanilino)acetic acid?
The InChIKey is JVQNWDJVFMAUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-2-3-4-5-10-16(11-14(17)18)13-8-6-12(15)7-9-13/h6-9H,2-5,10-11H2,1H3,(H,17,18).
What are the key properties of 2-(4-chloro-N-hexylanilino)acetic acid?
2-(4-chloro-N-hexylanilino)acetic acid has a molecular weight of 269.77 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-hexylanilino)acetic acid is sourced from PubChem (CID 60834817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).