3-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]benzoic acid

C14H18BrNO3 — CID 114120011

IUPAC3-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]benzoic acid
SMILESCOC1(CNCc2ccc(C(=O)O)cc2Br)CCC1
InChIInChI=1S/C14H18BrNO3/c1-19-14(5-2-6-14)9-16-8-11-4-3-10(13(17)18)7-12(11)15/h3-4,7,16H,2,5-6,8-9H2,1H3,(H,17,18)
InChIKeyPACLHYDUWSZLCI-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.81
Rot. Bonds6

About 3-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]benzoic acid

3-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]benzoic acid (PubChem CID 114120011) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]benzoic acid
PubChem CID114120011
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name3-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]benzoic acid
SMILESCOC1(CNCc2ccc(C(=O)O)cc2Br)CCC1
InChIInChI=1S/C14H18BrNO3/c1-19-14(5-2-6-14)9-16-8-11-4-3-10(13(17)18)7-12(11)15/h3-4,7,16H,2,5-6,8-9H2,1H3,(H,17,18)
InChIKeyPACLHYDUWSZLCI-UHFFFAOYSA-N
XLogP2.81
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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3-bromo-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzoic acid
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3-bromo-4-[(3-cyclopentylpropylamino)methyl]benzoic acid
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methyl 4-[(1-adamantylmethylamino)methyl]-3-bromobenzoate
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3-bromo-4-[[(4-hydroxyphenyl)methylamino]methyl]benzoic acid
CID 103268484
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]benzoic acid (CID 114120011) is 3-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]benzoic acid is COC1(CNCc2ccc(C(=O)O)cc2Br)CCC1.
What is the InChIKey of 3-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]benzoic acid?
The InChIKey is PACLHYDUWSZLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-19-14(5-2-6-14)9-16-8-11-4-3-10(13(17)18)7-12(11)15/h3-4,7,16H,2,5-6,8-9H2,1H3,(H,17,18).
What are the key properties of 3-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]benzoic acid?
3-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]benzoic acid has a molecular weight of 328.21 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 114120011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).