2-[1-(3-chlorophenyl)ethylamino]-4-methylbenzoic acid

C16H16ClNO2 — CID 63511697

IUPAC2-[1-(3-chlorophenyl)ethylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(NC(C)c2cccc(Cl)c2)c1
InChIInChI=1S/C16H16ClNO2/c1-10-6-7-14(16(19)20)15(8-10)18-11(2)12-4-3-5-13(17)9-12/h3-9,11,18H,1-2H3,(H,19,20)
InChIKeyBPGUWBQWVXDPCV-UHFFFAOYSA-N
MW289.76 g/mol
LogP4.52
Rot. Bonds4

About 2-[1-(3-chlorophenyl)ethylamino]-4-methylbenzoic acid

2-[1-(3-chlorophenyl)ethylamino]-4-methylbenzoic acid (PubChem CID 63511697) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)ethylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)ethylamino]-4-methylbenzoic acid
PubChem CID63511697
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name2-[1-(3-chlorophenyl)ethylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(NC(C)c2cccc(Cl)c2)c1
InChIInChI=1S/C16H16ClNO2/c1-10-6-7-14(16(19)20)15(8-10)18-11(2)12-4-3-5-13(17)9-12/h3-9,11,18H,1-2H3,(H,19,20)
InChIKeyBPGUWBQWVXDPCV-UHFFFAOYSA-N
XLogP4.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-[1-(3-chlorophenyl)ethyl]-5-methylaniline
CID 82761850
2-[1-(4-bromophenyl)ethylamino]-4-methylbenzoic acid
CID 63513424
6-chloro-2-[1-(3-chlorophenyl)ethylamino]pyridine-3-carboxylic acid
CID 63537177
4-chloro-2-[1-(3-chlorophenyl)ethylamino]benzenecarbothioamide
CID 63519256
2-[1-(4-bromophenyl)ethylamino]-4-chlorobenzoic acid
CID 63513944
2-[1-(3-chlorophenyl)ethylamino]pyridine-3-carboxylic acid
CID 60655016
4-methyl-2-(3-methylbutan-2-ylamino)benzoic acid
CID 62710762
methyl 2-[1-(3-chlorophenyl)ethylamino]benzoate
CID 43321995
2-amino-6-[1-(3-chlorophenyl)ethylamino]-3-fluorobenzoic acid
CID 83207044
4-chloro-2-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 63512040
4-chloro-3-[1-(3-chlorophenyl)ethylamino]-N-methylbenzamide
CID 43720989
2,4-dichloro-N-[1-(3-methylphenyl)ethyl]aniline
CID 43758710

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)ethylamino]-4-methylbenzoic acid?
The IUPAC name of 2-[1-(3-chlorophenyl)ethylamino]-4-methylbenzoic acid (CID 63511697) is 2-[1-(3-chlorophenyl)ethylamino]-4-methylbenzoic acid.
What is the SMILES notation for 2-[1-(3-chlorophenyl)ethylamino]-4-methylbenzoic acid?
The canonical SMILES for 2-[1-(3-chlorophenyl)ethylamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(NC(C)c2cccc(Cl)c2)c1.
What is the InChIKey of 2-[1-(3-chlorophenyl)ethylamino]-4-methylbenzoic acid?
The InChIKey is BPGUWBQWVXDPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-10-6-7-14(16(19)20)15(8-10)18-11(2)12-4-3-5-13(17)9-12/h3-9,11,18H,1-2H3,(H,19,20).
What are the key properties of 2-[1-(3-chlorophenyl)ethylamino]-4-methylbenzoic acid?
2-[1-(3-chlorophenyl)ethylamino]-4-methylbenzoic acid has a molecular weight of 289.76 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)ethylamino]-4-methylbenzoic acid is sourced from PubChem (CID 63511697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).