2-[3-chloro-N-(2-methylpentyl)anilino]acetic acid

C14H20ClNO2 — CID 63402361

IUPAC2-[3-chloro-N-(2-methylpentyl)anilino]acetic acid
SMILESCCCC(C)CN(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C14H20ClNO2/c1-3-5-11(2)9-16(10-14(17)18)13-7-4-6-12(15)8-13/h4,6-8,11H,3,5,9-10H2,1-2H3,(H,17,18)
InChIKeyXCWFOINKTMUYMM-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.67
Rot. Bonds7

About 2-[3-chloro-N-(2-methylpentyl)anilino]acetic acid

2-[3-chloro-N-(2-methylpentyl)anilino]acetic acid (PubChem CID 63402361) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 2-[3-chloro-N-(2-methylpentyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-N-(2-methylpentyl)anilino]acetic acid
PubChem CID63402361
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name2-[3-chloro-N-(2-methylpentyl)anilino]acetic acid
SMILESCCCC(C)CN(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C14H20ClNO2/c1-3-5-11(2)9-16(10-14(17)18)13-7-4-6-12(15)8-13/h4,6-8,11H,3,5,9-10H2,1-2H3,(H,17,18)
InChIKeyXCWFOINKTMUYMM-UHFFFAOYSA-N
XLogP3.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloro-N-[2-oxo-2-(pentan-2-ylamino)ethyl]anilino)acetic acid
CID 60833216
2-[N-(carboxymethyl)-3-chloroanilino]acetate
CID 58908246
2-[3-chloro-N-[3-(dimethylamino)propyl]anilino]acetic acid
CID 114525879
2-[3-chloro-N-(3-methylbutan-2-yl)anilino]acetic acid
CID 65058859
2-(3-chloro-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23052891
2-[3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]anilino]acetic acid
CID 64771145
4-[N-(2-methylpentyl)anilino]butanoic acid
CID 62265556
2-(N-[(2R)-2-aminopropanoyl]-3-chloroanilino)acetic acid
CID 54996152
2-[3-chloro-N-(4-methoxybutyl)anilino]acetic acid
CID 104648423
2-(3-chloro-N-propylsulfonylanilino)acetic acid
CID 28765738
N-(3-chlorophenyl)-N-heptan-4-yl-2-methylbutanamide
CID 71107318
2-[3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]anilino]acetic acid
CID 65058188

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-N-(2-methylpentyl)anilino]acetic acid?
The IUPAC name of 2-[3-chloro-N-(2-methylpentyl)anilino]acetic acid (CID 63402361) is 2-[3-chloro-N-(2-methylpentyl)anilino]acetic acid.
What is the SMILES notation for 2-[3-chloro-N-(2-methylpentyl)anilino]acetic acid?
The canonical SMILES for 2-[3-chloro-N-(2-methylpentyl)anilino]acetic acid is CCCC(C)CN(CC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-[3-chloro-N-(2-methylpentyl)anilino]acetic acid?
The InChIKey is XCWFOINKTMUYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-3-5-11(2)9-16(10-14(17)18)13-7-4-6-12(15)8-13/h4,6-8,11H,3,5,9-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[3-chloro-N-(2-methylpentyl)anilino]acetic acid?
2-[3-chloro-N-(2-methylpentyl)anilino]acetic acid has a molecular weight of 269.77 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-N-(2-methylpentyl)anilino]acetic acid is sourced from PubChem (CID 63402361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).