3-bromo-4-[[pentyl(propan-2-yl)amino]methyl]benzoic acid

C16H24BrNO2 — CID 102767374

IUPAC3-bromo-4-[[pentyl(propan-2-yl)amino]methyl]benzoic acid
SMILESCCCCCN(Cc1ccc(C(=O)O)cc1Br)C(C)C
InChIInChI=1S/C16H24BrNO2/c1-4-5-6-9-18(12(2)3)11-14-8-7-13(16(19)20)10-15(14)17/h7-8,10,12H,4-6,9,11H2,1-3H3,(H,19,20)
InChIKeySBRQQLPQBLTSRM-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.55
Rot. Bonds8

About 3-bromo-4-[[pentyl(propan-2-yl)amino]methyl]benzoic acid

3-bromo-4-[[pentyl(propan-2-yl)amino]methyl]benzoic acid (PubChem CID 102767374) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 3-bromo-4-[[pentyl(propan-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[pentyl(propan-2-yl)amino]methyl]benzoic acid
PubChem CID102767374
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name3-bromo-4-[[pentyl(propan-2-yl)amino]methyl]benzoic acid
SMILESCCCCCN(Cc1ccc(C(=O)O)cc1Br)C(C)C
InChIInChI=1S/C16H24BrNO2/c1-4-5-6-9-18(12(2)3)11-14-8-7-13(16(19)20)10-15(14)17/h7-8,10,12H,4-6,9,11H2,1-3H3,(H,19,20)
InChIKeySBRQQLPQBLTSRM-UHFFFAOYSA-N
XLogP4.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzoate
CID 102767003
3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzohydrazide
CID 102774520
3-bromo-4-hexylbenzoic acid
CID 45072108
3-bromo-4-octylbenzoic acid
CID 23333446
5-fluoro-2-[[pentyl(propan-2-yl)amino]methyl]benzoic acid
CID 63293041
methyl 3-bromo-4-[[butan-2-yl(butyl)amino]methyl]benzoate
CID 102767391
N-[(4-bromo-2-chlorophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 113471342
3-bromo-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzoic acid
CID 102768111
4-[[butan-2-yl(butyl)amino]methyl]-3-chlorobenzoic acid
CID 102669943
3-bromo-4-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzohydrazide
CID 102774748
3-bromo-4-[[methyl(pentyl)amino]methyl]benzohydrazide
CID 102774523
5-methyl-4-[[pentyl(propan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 80728058

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[pentyl(propan-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[[pentyl(propan-2-yl)amino]methyl]benzoic acid (CID 102767374) is 3-bromo-4-[[pentyl(propan-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[pentyl(propan-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[[pentyl(propan-2-yl)amino]methyl]benzoic acid is CCCCCN(Cc1ccc(C(=O)O)cc1Br)C(C)C.
What is the InChIKey of 3-bromo-4-[[pentyl(propan-2-yl)amino]methyl]benzoic acid?
The InChIKey is SBRQQLPQBLTSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-4-5-6-9-18(12(2)3)11-14-8-7-13(16(19)20)10-15(14)17/h7-8,10,12H,4-6,9,11H2,1-3H3,(H,19,20).
What are the key properties of 3-bromo-4-[[pentyl(propan-2-yl)amino]methyl]benzoic acid?
3-bromo-4-[[pentyl(propan-2-yl)amino]methyl]benzoic acid has a molecular weight of 342.28 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[pentyl(propan-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 102767374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).