3-bromo-4-[(hexan-3-ylamino)methyl]benzoic acid

C14H20BrNO2 — CID 103248438

IUPAC3-bromo-4-[(hexan-3-ylamino)methyl]benzoic acid
SMILESCCCC(CC)NCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C14H20BrNO2/c1-3-5-12(4-2)16-9-11-7-6-10(14(17)18)8-13(11)15/h6-8,12,16H,3-5,9H2,1-2H3,(H,17,18)
InChIKeyYBQDRZVJSRZQIH-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.82
Rot. Bonds7

About 3-bromo-4-[(hexan-3-ylamino)methyl]benzoic acid

3-bromo-4-[(hexan-3-ylamino)methyl]benzoic acid (PubChem CID 103248438) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 3-bromo-4-[(hexan-3-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(hexan-3-ylamino)methyl]benzoic acid
PubChem CID103248438
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name3-bromo-4-[(hexan-3-ylamino)methyl]benzoic acid
SMILESCCCC(CC)NCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C14H20BrNO2/c1-3-5-12(4-2)16-9-11-7-6-10(14(17)18)8-13(11)15/h6-8,12,16H,3-5,9H2,1-2H3,(H,17,18)
InChIKeyYBQDRZVJSRZQIH-UHFFFAOYSA-N
XLogP3.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[(octan-4-ylamino)methyl]benzoic acid
CID 106019961
3-bromo-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid
CID 114152128
methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate
CID 102766410
3-fluoro-4-[(hexan-3-ylamino)methyl]benzamide
CID 62118950
4-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3-bromobenzoic acid
CID 103242986
3-bromo-4-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoic acid
CID 122437638
3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 122437680
3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid
CID 103235692
3-[(hexan-3-ylamino)methyl]thiophene-2-carboxylic acid
CID 103248443
3-bromo-4-[[1-(2-chlorophenyl)ethylamino]methyl]benzoic acid
CID 103245793
3-bromo-4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzoic acid
CID 103246842
3-bromo-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzoic acid
CID 103253872

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(hexan-3-ylamino)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(hexan-3-ylamino)methyl]benzoic acid (CID 103248438) is 3-bromo-4-[(hexan-3-ylamino)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(hexan-3-ylamino)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(hexan-3-ylamino)methyl]benzoic acid is CCCC(CC)NCc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[(hexan-3-ylamino)methyl]benzoic acid?
The InChIKey is YBQDRZVJSRZQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-3-5-12(4-2)16-9-11-7-6-10(14(17)18)8-13(11)15/h6-8,12,16H,3-5,9H2,1-2H3,(H,17,18).
What are the key properties of 3-bromo-4-[(hexan-3-ylamino)methyl]benzoic acid?
3-bromo-4-[(hexan-3-ylamino)methyl]benzoic acid has a molecular weight of 314.22 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(hexan-3-ylamino)methyl]benzoic acid is sourced from PubChem (CID 103248438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).