4-[1-(4-bromophenyl)propylamino]benzoic acid

C16H16BrNO2 — CID 43321634

IUPAC4-[1-(4-bromophenyl)propylamino]benzoic acid
SMILESCCC(Nc1ccc(C(=O)O)cc1)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO2/c1-2-15(11-3-7-13(17)8-4-11)18-14-9-5-12(6-10-14)16(19)20/h3-10,15,18H,2H2,1H3,(H,19,20)
InChIKeyMPUPKFAFHVSMRO-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.71
Rot. Bonds5

About 4-[1-(4-bromophenyl)propylamino]benzoic acid

4-[1-(4-bromophenyl)propylamino]benzoic acid (PubChem CID 43321634) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 4-[1-(4-bromophenyl)propylamino]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-bromophenyl)propylamino]benzoic acid
PubChem CID43321634
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name4-[1-(4-bromophenyl)propylamino]benzoic acid
SMILESCCC(Nc1ccc(C(=O)O)cc1)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO2/c1-2-15(11-3-7-13(17)8-4-11)18-14-9-5-12(6-10-14)16(19)20/h3-10,15,18H,2H2,1H3,(H,19,20)
InChIKeyMPUPKFAFHVSMRO-UHFFFAOYSA-N
XLogP4.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzoic acid
CID 43321641
N-[1-(4-bromophenyl)propyl]-4-fluoroaniline
CID 43097882
1-[4-(1-phenylpropylamino)phenyl]ethanone
CID 114468209
4-[1-(3-chlorophenyl)propylamino]benzoic acid
CID 43321653
4-[1-(2-hydroxyphenyl)propylamino]benzoic acid
CID 43321630
3-(4-bromoanilino)-1-(4-bromophenyl)-3-phenylpropan-1-one
CID 15731336
N-[1-(4-bromophenyl)propyl]-3-chloro-4-methylaniline
CID 43111547
5-[1-(4-bromophenyl)propylamino]-2-fluorobenzamide
CID 43705157
N-[(1S)-1-(4-bromophenyl)propyl]benzamide
CID 26776311
(3S)-3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-methoxyphenyl)propan-1-one
CID 100817110
(3S)-1-(4-bromophenyl)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propan-1-one
CID 94844105
4-bromo-N-[1-(4-bromophenyl)propyl]-3,5-dimethylaniline
CID 107571835

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-bromophenyl)propylamino]benzoic acid?
The IUPAC name of 4-[1-(4-bromophenyl)propylamino]benzoic acid (CID 43321634) is 4-[1-(4-bromophenyl)propylamino]benzoic acid.
What is the SMILES notation for 4-[1-(4-bromophenyl)propylamino]benzoic acid?
The canonical SMILES for 4-[1-(4-bromophenyl)propylamino]benzoic acid is CCC(Nc1ccc(C(=O)O)cc1)c1ccc(Br)cc1.
What is the InChIKey of 4-[1-(4-bromophenyl)propylamino]benzoic acid?
The InChIKey is MPUPKFAFHVSMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-2-15(11-3-7-13(17)8-4-11)18-14-9-5-12(6-10-14)16(19)20/h3-10,15,18H,2H2,1H3,(H,19,20).
What are the key properties of 4-[1-(4-bromophenyl)propylamino]benzoic acid?
4-[1-(4-bromophenyl)propylamino]benzoic acid has a molecular weight of 334.21 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-bromophenyl)propylamino]benzoic acid is sourced from PubChem (CID 43321634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).