4-[1-(3-bromophenyl)ethylamino]-3-methylbenzoic acid

C16H16BrNO2 — CID 43736128

IUPAC4-[1-(3-bromophenyl)ethylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(C)c1cccc(Br)c1
InChIInChI=1S/C16H16BrNO2/c1-10-8-13(16(19)20)6-7-15(10)18-11(2)12-4-3-5-14(17)9-12/h3-9,11,18H,1-2H3,(H,19,20)
InChIKeyXEEHXKBUVONRBX-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.63
Rot. Bonds4

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

4-[1-(3-bromophenyl)ethylamino]-3-methylbenzoic acid (PubChem CID 43736128) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 4-[1-(3-bromophenyl)ethylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[1-(3-bromophenyl)ethylamino]-3-methylbenzoic acid
PubChem CID43736128
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name4-[1-(3-bromophenyl)ethylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(C)c1cccc(Br)c1
InChIInChI=1S/C16H16BrNO2/c1-10-8-13(16(19)20)6-7-15(10)18-11(2)12-4-3-5-14(17)9-12/h3-9,11,18H,1-2H3,(H,19,20)
InChIKeyXEEHXKBUVONRBX-UHFFFAOYSA-N
XLogP4.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-(4-bromo-2-fluorophenyl)ethylamino]-3-methylbenzoic acid
CID 82963526
4-methyl-3-[1-(3-methylphenyl)ethylamino]benzoic acid
CID 43787480
3-methyl-4-[(2-methyl-1-phenylpropyl)amino]benzoic acid
CID 43789140
3-bromo-4-[1-(4-bromophenyl)ethylamino]benzoic acid
CID 82801715
4-amino-N-[1-(3-bromophenyl)ethyl]-3-methylbenzamide
CID 43699110
3-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]benzoic acid
CID 82787749
3-[[1-(3-bromophenyl)ethylamino]methyl]benzoic acid
CID 103241329
3-chloro-4-(1-phenylethylamino)benzoic acid
CID 63088121
N-[1-(3-bromophenyl)ethyl]-5-fluoro-2-methylaniline
CID 43093379
3-[1-(4-bromophenyl)ethylamino]benzoic acid
CID 43139392
3-bromo-4-[1-(2-methylphenyl)ethylamino]benzoic acid
CID 82800677
4-[1-(3-chlorophenyl)propylamino]-3-methylbenzoic acid
CID 43736124

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-bromophenyl)ethylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[1-(3-bromophenyl)ethylamino]-3-methylbenzoic acid (CID 43736128) is 4-[1-(3-bromophenyl)ethylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[1-(3-bromophenyl)ethylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[1-(3-bromophenyl)ethylamino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NC(C)c1cccc(Br)c1.
What is the InChIKey of 4-[1-(3-bromophenyl)ethylamino]-3-methylbenzoic acid?
The InChIKey is XEEHXKBUVONRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-10-8-13(16(19)20)6-7-15(10)18-11(2)12-4-3-5-14(17)9-12/h3-9,11,18H,1-2H3,(H,19,20).
What are the key properties of 4-[1-(3-bromophenyl)ethylamino]-3-methylbenzoic acid?
4-[1-(3-bromophenyl)ethylamino]-3-methylbenzoic acid has a molecular weight of 334.21 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-bromophenyl)ethylamino]-3-methylbenzoic acid is sourced from PubChem (CID 43736128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).