2-(benzylamino)-2-(3-chloro-4-methylphenyl)acetic acid

C16H16ClNO2 — CID 106817664

IUPAC2-(benzylamino)-2-(3-chloro-4-methylphenyl)acetic acid
SMILESCc1ccc(C(NCc2ccccc2)C(=O)O)cc1Cl
InChIInChI=1S/C16H16ClNO2/c1-11-7-8-13(9-14(11)17)15(16(19)20)18-10-12-5-3-2-4-6-12/h2-9,15,18H,10H2,1H3,(H,19,20)
InChIKeyXSSZNXUNAZREQF-UHFFFAOYSA-N
MW289.76 g/mol
LogP3.56
Rot. Bonds5

About 2-(benzylamino)-2-(3-chloro-4-methylphenyl)acetic acid

2-(benzylamino)-2-(3-chloro-4-methylphenyl)acetic acid (PubChem CID 106817664) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is 2-(benzylamino)-2-(3-chloro-4-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-(benzylamino)-2-(3-chloro-4-methylphenyl)acetic acid
PubChem CID106817664
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name2-(benzylamino)-2-(3-chloro-4-methylphenyl)acetic acid
SMILESCc1ccc(C(NCc2ccccc2)C(=O)O)cc1Cl
InChIInChI=1S/C16H16ClNO2/c1-11-7-8-13(9-14(11)17)15(16(19)20)18-10-12-5-3-2-4-6-12/h2-9,15,18H,10H2,1H3,(H,19,20)
InChIKeyXSSZNXUNAZREQF-UHFFFAOYSA-N
XLogP3.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(benzylamino)-2-(4-methylphenyl)acetic acid
CID 10587129
2-(benzylamino)-2-(3,4-difluorophenyl)acetic acid
CID 60992267
4-[(benzylamino)-carboxymethyl]benzoic acid
CID 10085320
2-(3-chloro-4-methylphenyl)-2-(2-methylanilino)acetic acid
CID 106817671
2-(benzylamino)-2-(2,4,6-trimethylphenyl)acetic acid
CID 60992145
2-[(4-methylphenyl)methylamino]-2-phenylacetic acid
CID 55036353
2-(benzylamino)-2-(3-bromo-4-methylphenyl)acetamide
CID 105401783
(2R)-2-(benzylamino)-2-(4-methoxyphenyl)acetic acid
CID 10612160
(2R)-2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid
CID 6936442
2-(benzylamino)-2-(4-cyclopropylphenyl)acetic acid
CID 79972990
2-(3-chloro-4-methylphenyl)-2-(ethylamino)acetamide
CID 106817617
2-(3-chloro-4-methylphenyl)-2-(cyclopentylamino)acetic acid
CID 106817713

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-2-(3-chloro-4-methylphenyl)acetic acid?
The IUPAC name of 2-(benzylamino)-2-(3-chloro-4-methylphenyl)acetic acid (CID 106817664) is 2-(benzylamino)-2-(3-chloro-4-methylphenyl)acetic acid.
What is the SMILES notation for 2-(benzylamino)-2-(3-chloro-4-methylphenyl)acetic acid?
The canonical SMILES for 2-(benzylamino)-2-(3-chloro-4-methylphenyl)acetic acid is Cc1ccc(C(NCc2ccccc2)C(=O)O)cc1Cl.
What is the InChIKey of 2-(benzylamino)-2-(3-chloro-4-methylphenyl)acetic acid?
The InChIKey is XSSZNXUNAZREQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-11-7-8-13(9-14(11)17)15(16(19)20)18-10-12-5-3-2-4-6-12/h2-9,15,18H,10H2,1H3,(H,19,20).
What are the key properties of 2-(benzylamino)-2-(3-chloro-4-methylphenyl)acetic acid?
2-(benzylamino)-2-(3-chloro-4-methylphenyl)acetic acid has a molecular weight of 289.76 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-2-(3-chloro-4-methylphenyl)acetic acid is sourced from PubChem (CID 106817664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).