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

C13H18ClNO2 — CID 60834965

IUPAC2-(4-chloro-N-pentylanilino)acetic acid
SMILESCCCCCN(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2/c1-2-3-4-9-15(10-13(16)17)12-7-5-11(14)6-8-12/h5-8H,2-4,9-10H2,1H3,(H,16,17)
InChIKeyPKPGMCTWHSHETC-UHFFFAOYSA-N
MW255.75 g/mol
LogP3.42
Rot. Bonds7

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

2-(4-chloro-N-pentylanilino)acetic acid (PubChem CID 60834965) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 2-(4-chloro-N-pentylanilino)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-N-pentylanilino)acetic acid
PubChem CID60834965
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name2-(4-chloro-N-pentylanilino)acetic acid
SMILESCCCCCN(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2/c1-2-3-4-9-15(10-13(16)17)12-7-5-11(14)6-8-12/h5-8H,2-4,9-10H2,1H3,(H,16,17)
InChIKeyPKPGMCTWHSHETC-UHFFFAOYSA-N
XLogP3.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 53.42
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-hexylanilino)acetic acid
CID 60834817
2-[4-chloro-N-(3-methylbut-3-enyl)anilino]acetic acid
CID 114473132
2-(4-chloro-N-[3-(methylamino)-3-oxopropyl]anilino)acetic acid
CID 62324660
2-(N-butyl-4-ethylsulfonylanilino)acetic acid
CID 18972370
2-[4-chloro-N-(2-methylidenebutyl)anilino]acetic acid
CID 66045975
2-(4-chloro-N-octanoylanilino)acetic acid
CID 60826659
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-chloro-N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]anilino)acetic acid
CID 60832897
2-(4-methyl-N-propylanilino)acetic acid
CID 19875097
2-(N-(2-amino-2-oxoethyl)-4-chloroanilino)acetic acid
CID 60834959
2-[N-(3-aminopropyl)-4-methylanilino]acetic acid
CID 63654241

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-pentylanilino)acetic acid?
The IUPAC name of 2-(4-chloro-N-pentylanilino)acetic acid (CID 60834965) is 2-(4-chloro-N-pentylanilino)acetic acid.
What is the SMILES notation for 2-(4-chloro-N-pentylanilino)acetic acid?
The canonical SMILES for 2-(4-chloro-N-pentylanilino)acetic acid is CCCCCN(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chloro-N-pentylanilino)acetic acid?
The InChIKey is PKPGMCTWHSHETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-2-3-4-9-15(10-13(16)17)12-7-5-11(14)6-8-12/h5-8H,2-4,9-10H2,1H3,(H,16,17).
What are the key properties of 2-(4-chloro-N-pentylanilino)acetic acid?
2-(4-chloro-N-pentylanilino)acetic acid has a molecular weight of 255.75 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-pentylanilino)acetic acid is sourced from PubChem (CID 60834965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).