2-bromo-6-(4-propan-2-ylazepan-1-yl)benzoic acid

C16H22BrNO2 — CID 114888271

IUPAC2-bromo-6-(4-propan-2-ylazepan-1-yl)benzoic acid
SMILESCC(C)C1CCCN(c2cccc(Br)c2C(=O)O)CC1
InChIInChI=1S/C16H22BrNO2/c1-11(2)12-5-4-9-18(10-8-12)14-7-3-6-13(17)15(14)16(19)20/h3,6-7,11-12H,4-5,8-10H2,1-2H3,(H,19,20)
InChIKeyJCWVZLBBQNDSBY-UHFFFAOYSA-N
MW340.26 g/mol
LogP4.41
Rot. Bonds3

About 2-bromo-6-(4-propan-2-ylazepan-1-yl)benzoic acid

2-bromo-6-(4-propan-2-ylazepan-1-yl)benzoic acid (PubChem CID 114888271) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 2-bromo-6-(4-propan-2-ylazepan-1-yl)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(4-propan-2-ylazepan-1-yl)benzoic acid
PubChem CID114888271
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name2-bromo-6-(4-propan-2-ylazepan-1-yl)benzoic acid
SMILESCC(C)C1CCCN(c2cccc(Br)c2C(=O)O)CC1
InChIInChI=1S/C16H22BrNO2/c1-11(2)12-5-4-9-18(10-8-12)14-7-3-6-13(17)15(14)16(19)20/h3,6-7,11-12H,4-5,8-10H2,1-2H3,(H,19,20)
InChIKeyJCWVZLBBQNDSBY-UHFFFAOYSA-N
XLogP4.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N'-hydroxy-6-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
CID 114883288
2-bromo-6-(4-tert-butylpiperidin-1-yl)benzoic acid
CID 114888088
2-[4-(1-aminoethyl)piperidin-1-yl]-6-bromobenzamide
CID 114884814
2-bromo-6-(2-ethylpyrrolidin-1-yl)benzoic acid
CID 114888006
2-bromo-6-(1,1-dioxo-1,4-thiazepan-4-yl)benzoic acid
CID 114083793
2-bromo-6-(3,3-dimethylpiperidin-1-yl)benzoic acid
CID 114888260
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-bromobenzoic acid
CID 114888082
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-6-bromobenzoic acid
CID 114888297
5-(4-propan-2-ylazepan-1-yl)-1,2,3,4-tetrahydroquinoline
CID 81215404
6-methyl-4-(4-propan-2-ylazepan-1-yl)pyridine-3-carboxylic acid
CID 81243834
2-bromo-6-(2,5-dimethylpiperidin-1-yl)benzoic acid
CID 114888306
4-bromo-5-fluoro-2-(4-propan-2-ylazepan-1-yl)aniline
CID 116735995

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(4-propan-2-ylazepan-1-yl)benzoic acid?
The IUPAC name of 2-bromo-6-(4-propan-2-ylazepan-1-yl)benzoic acid (CID 114888271) is 2-bromo-6-(4-propan-2-ylazepan-1-yl)benzoic acid.
What is the SMILES notation for 2-bromo-6-(4-propan-2-ylazepan-1-yl)benzoic acid?
The canonical SMILES for 2-bromo-6-(4-propan-2-ylazepan-1-yl)benzoic acid is CC(C)C1CCCN(c2cccc(Br)c2C(=O)O)CC1.
What is the InChIKey of 2-bromo-6-(4-propan-2-ylazepan-1-yl)benzoic acid?
The InChIKey is JCWVZLBBQNDSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-11(2)12-5-4-9-18(10-8-12)14-7-3-6-13(17)15(14)16(19)20/h3,6-7,11-12H,4-5,8-10H2,1-2H3,(H,19,20).
What are the key properties of 2-bromo-6-(4-propan-2-ylazepan-1-yl)benzoic acid?
2-bromo-6-(4-propan-2-ylazepan-1-yl)benzoic acid has a molecular weight of 340.26 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(4-propan-2-ylazepan-1-yl)benzoic acid is sourced from PubChem (CID 114888271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).