3-bromo-4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid

C17H24BrNO2 — CID 103245649

IUPAC3-bromo-4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid
SMILESCCCC1CCC(NCc2ccc(C(=O)O)cc2Br)CC1
InChIInChI=1S/C17H24BrNO2/c1-2-3-12-4-8-15(9-5-12)19-11-14-7-6-13(17(20)21)10-16(14)18/h6-7,10,12,15,19H,2-5,8-9,11H2,1H3,(H,20,21)
InChIKeyWWZKBYGVIRWKDH-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.60
Rot. Bonds6

About 3-bromo-4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid

3-bromo-4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid (PubChem CID 103245649) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is 3-bromo-4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid
PubChem CID103245649
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Name3-bromo-4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid
SMILESCCCC1CCC(NCc2ccc(C(=O)O)cc2Br)CC1
InChIInChI=1S/C17H24BrNO2/c1-2-3-12-4-8-15(9-5-12)19-11-14-7-6-13(17(20)21)10-16(14)18/h6-7,10,12,15,19H,2-5,8-9,11H2,1H3,(H,20,21)
InChIKeyWWZKBYGVIRWKDH-UHFFFAOYSA-N
XLogP4.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[(cyclopropylamino)methyl]benzoic acid
CID 103230289
3-bromo-4-[(cycloheptylamino)methyl]benzoic acid
CID 103237239
4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid
CID 62215760
3-bromo-4-[(3-propylpyrrolidin-1-yl)methyl]benzoic acid
CID 102768108
4-[(4-propylcyclohexyl)carbamoyl]benzoic acid
CID 61409748
methyl 3-bromo-4-[[(3-methylcyclopentyl)amino]methyl]benzoate
CID 102766910
4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-3-bromobenzoic acid
CID 103260544
3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid
CID 103237839
N-[(2-bromo-5-fluorophenyl)methyl]-4-propylcyclohexan-1-amine
CID 63452721
4-bromo-3-chloro-N-(4-propylcyclohexyl)benzamide
CID 81308175
3-bromo-4-[(3-cyclopentylpropylamino)methyl]benzoic acid
CID 106004214
3-bromo-4-[(4-propylpiperidin-1-yl)methyl]benzohydrazide
CID 102774559

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid (CID 103245649) is 3-bromo-4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid is CCCC1CCC(NCc2ccc(C(=O)O)cc2Br)CC1.
What is the InChIKey of 3-bromo-4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid?
The InChIKey is WWZKBYGVIRWKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-2-3-12-4-8-15(9-5-12)19-11-14-7-6-13(17(20)21)10-16(14)18/h6-7,10,12,15,19H,2-5,8-9,11H2,1H3,(H,20,21).
What are the key properties of 3-bromo-4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid?
3-bromo-4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid has a molecular weight of 354.29 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid is sourced from PubChem (CID 103245649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).