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

C16H24BrNO2 — CID 106019961

IUPAC3-bromo-4-[(octan-4-ylamino)methyl]benzoic acid
SMILESCCCCC(CCC)NCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C16H24BrNO2/c1-3-5-7-14(6-4-2)18-11-13-9-8-12(16(19)20)10-15(13)17/h8-10,14,18H,3-7,11H2,1-2H3,(H,19,20)
InChIKeyRCHAYXWHSIWXFY-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.60
Rot. Bonds9

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

3-bromo-4-[(octan-4-ylamino)methyl]benzoic acid (PubChem CID 106019961) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 3-bromo-4-[(octan-4-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(octan-4-ylamino)methyl]benzoic acid
PubChem CID106019961
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name3-bromo-4-[(octan-4-ylamino)methyl]benzoic acid
SMILESCCCCC(CCC)NCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C16H24BrNO2/c1-3-5-7-14(6-4-2)18-11-13-9-8-12(16(19)20)10-15(13)17/h8-10,14,18H,3-7,11H2,1-2H3,(H,19,20)
InChIKeyRCHAYXWHSIWXFY-UHFFFAOYSA-N
XLogP4.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[(hexan-3-ylamino)methyl]benzoic acid
CID 103248438
N-[(2-bromo-4-fluorophenyl)methyl]octan-4-amine
CID 106023088
3-bromo-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid
CID 114152128
N-[(4-bromo-2-chlorophenyl)methyl]octan-4-amine
CID 114138050
3-bromo-4-hexylbenzoic acid
CID 45072108
3-bromo-4-octylbenzoic acid
CID 23333446
methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate
CID 102766410
N-[(2-bromo-5-methoxyphenyl)methyl]octan-4-amine
CID 106023506
(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]hexanoic acid
CID 120511592
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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(octan-4-ylamino)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(octan-4-ylamino)methyl]benzoic acid (CID 106019961) is 3-bromo-4-[(octan-4-ylamino)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(octan-4-ylamino)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(octan-4-ylamino)methyl]benzoic acid is CCCCC(CCC)NCc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[(octan-4-ylamino)methyl]benzoic acid?
The InChIKey is RCHAYXWHSIWXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-3-5-7-14(6-4-2)18-11-13-9-8-12(16(19)20)10-15(13)17/h8-10,14,18H,3-7,11H2,1-2H3,(H,19,20).
What are the key properties of 3-bromo-4-[(octan-4-ylamino)methyl]benzoic acid?
3-bromo-4-[(octan-4-ylamino)methyl]benzoic acid has a molecular weight of 342.28 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(octan-4-ylamino)methyl]benzoic acid is sourced from PubChem (CID 106019961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).