3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid

C15H20BrNO2 — CID 103237839

IUPAC3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCC2CCCCC2)c(Br)c1
InChIInChI=1S/C15H20BrNO2/c16-14-8-12(15(18)19)6-7-13(14)10-17-9-11-4-2-1-3-5-11/h6-8,11,17H,1-5,9-10H2,(H,18,19)
InChIKeyYDJPFKIYMBECKU-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.82
Rot. Bonds5

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

3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid (PubChem CID 103237839) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid
PubChem CID103237839
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCC2CCCCC2)c(Br)c1
InChIInChI=1S/C15H20BrNO2/c16-14-8-12(15(18)19)6-7-13(14)10-17-9-11-4-2-1-3-5-11/h6-8,11,17H,1-5,9-10H2,(H,18,19)
InChIKeyYDJPFKIYMBECKU-UHFFFAOYSA-N
XLogP3.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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3-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]benzoic acid
CID 114120011
3-bromo-4-[(2-bromoprop-2-enylamino)methyl]benzoic acid
CID 103264467
4-bromo-3-(cyclohexylmethylcarbamoylamino)benzoic acid
CID 107813964
3-bromo-4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid
CID 103245649
3-bromo-4-[[(4-hydroxyphenyl)methylamino]methyl]benzoic acid
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3-bromo-4-(cyclopropylmethoxymethyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid (CID 103237839) is 3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid is O=C(O)c1ccc(CNCC2CCCCC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid?
The InChIKey is YDJPFKIYMBECKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c16-14-8-12(15(18)19)6-7-13(14)10-17-9-11-4-2-1-3-5-11/h6-8,11,17H,1-5,9-10H2,(H,18,19).
What are the key properties of 3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid?
3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid has a molecular weight of 326.23 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid is sourced from PubChem (CID 103237839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).