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

C13H18ClNO2 — CID 65058859

IUPAC2-[3-chloro-N-(3-methylbutan-2-yl)anilino]acetic acid
SMILESCC(C)C(C)N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2/c1-9(2)10(3)15(8-13(16)17)12-6-4-5-11(14)7-12/h4-7,9-10H,8H2,1-3H3,(H,16,17)
InChIKeyZAYSLNKANVUNLO-UHFFFAOYSA-N
MW255.74 g/mol
LogP3.28
Rot. Bonds5

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

2-[3-chloro-N-(3-methylbutan-2-yl)anilino]acetic acid (PubChem CID 65058859) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 2-[3-chloro-N-(3-methylbutan-2-yl)anilino]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-N-(3-methylbutan-2-yl)anilino]acetic acid
PubChem CID65058859
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name2-[3-chloro-N-(3-methylbutan-2-yl)anilino]acetic acid
SMILESCC(C)C(C)N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2/c1-9(2)10(3)15(8-13(16)17)12-6-4-5-11(14)7-12/h4-7,9-10H,8H2,1-3H3,(H,16,17)
InChIKeyZAYSLNKANVUNLO-UHFFFAOYSA-N
XLogP3.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[N-(3-methylbutan-2-yl)anilino]acetic acid
CID 65059237
2-[3-chloro-N-[1-(2-chlorophenyl)ethyl]anilino]acetic acid
CID 65057794
2-[3-chloro-N-[1-(5-methylthiophen-2-yl)ethyl]anilino]acetic acid
CID 65057697
2-[3-chloro-N-(1-cyclopropylpropyl)anilino]acetic acid
CID 65057499
2-[3-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid
CID 106758937
2-[3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]anilino]acetic acid
CID 65057847
(2R)-2-(3-chloro-N-ethylanilino)propanoic acid
CID 124583979
2-(N-[(2R)-2-aminopropanoyl]-3-chloroanilino)acetic acid
CID 54996152
2-[3-chloro-N-(3-methylbutan-2-ylcarbamoyl)anilino]acetic acid
CID 61186137
2-[3-chloro-N-(3,4,4-trimethylpentanoyl)anilino]acetic acid
CID 63832859
3-[3-chloro-N-(1-phenylethyl)anilino]propanoic acid
CID 82318339
2-[3-chloro-N-(2-methylpentyl)anilino]acetic acid
CID 63402361

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-N-(3-methylbutan-2-yl)anilino]acetic acid?
The IUPAC name of 2-[3-chloro-N-(3-methylbutan-2-yl)anilino]acetic acid (CID 65058859) is 2-[3-chloro-N-(3-methylbutan-2-yl)anilino]acetic acid.
What is the SMILES notation for 2-[3-chloro-N-(3-methylbutan-2-yl)anilino]acetic acid?
The canonical SMILES for 2-[3-chloro-N-(3-methylbutan-2-yl)anilino]acetic acid is CC(C)C(C)N(CC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-[3-chloro-N-(3-methylbutan-2-yl)anilino]acetic acid?
The InChIKey is ZAYSLNKANVUNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-9(2)10(3)15(8-13(16)17)12-6-4-5-11(14)7-12/h4-7,9-10H,8H2,1-3H3,(H,16,17).
What are the key properties of 2-[3-chloro-N-(3-methylbutan-2-yl)anilino]acetic acid?
2-[3-chloro-N-(3-methylbutan-2-yl)anilino]acetic acid has a molecular weight of 255.74 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-N-(3-methylbutan-2-yl)anilino]acetic acid is sourced from PubChem (CID 65058859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).