3-bromo-4-(1,4-diazepan-1-ylmethyl)benzoic acid

C13H17BrN2O2 — CID 102767086

IUPAC3-bromo-4-(1,4-diazepan-1-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CN2CCCNCC2)c(Br)c1
InChIInChI=1S/C13H17BrN2O2/c14-12-8-10(13(17)18)2-3-11(12)9-16-6-1-4-15-5-7-16/h2-3,8,15H,1,4-7,9H2,(H,17,18)
InChIKeyJPMKMQCDPJAINH-UHFFFAOYSA-N
MW313.19 g/mol
LogP1.94
Rot. Bonds3

About 3-bromo-4-(1,4-diazepan-1-ylmethyl)benzoic acid

3-bromo-4-(1,4-diazepan-1-ylmethyl)benzoic acid (PubChem CID 102767086) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 3-bromo-4-(1,4-diazepan-1-ylmethyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(1,4-diazepan-1-ylmethyl)benzoic acid
PubChem CID102767086
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name3-bromo-4-(1,4-diazepan-1-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CN2CCCNCC2)c(Br)c1
InChIInChI=1S/C13H17BrN2O2/c14-12-8-10(13(17)18)2-3-11(12)9-16-6-1-4-15-5-7-16/h2-3,8,15H,1,4-7,9H2,(H,17,18)
InChIKeyJPMKMQCDPJAINH-UHFFFAOYSA-N
XLogP1.94
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1,4-diazepan-1-ylmethyl)benzoic acid?
The IUPAC name of 3-bromo-4-(1,4-diazepan-1-ylmethyl)benzoic acid (CID 102767086) is 3-bromo-4-(1,4-diazepan-1-ylmethyl)benzoic acid.
What is the SMILES notation for 3-bromo-4-(1,4-diazepan-1-ylmethyl)benzoic acid?
The canonical SMILES for 3-bromo-4-(1,4-diazepan-1-ylmethyl)benzoic acid is O=C(O)c1ccc(CN2CCCNCC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(1,4-diazepan-1-ylmethyl)benzoic acid?
The InChIKey is JPMKMQCDPJAINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c14-12-8-10(13(17)18)2-3-11(12)9-16-6-1-4-15-5-7-16/h2-3,8,15H,1,4-7,9H2,(H,17,18).
What are the key properties of 3-bromo-4-(1,4-diazepan-1-ylmethyl)benzoic acid?
3-bromo-4-(1,4-diazepan-1-ylmethyl)benzoic acid has a molecular weight of 313.19 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1,4-diazepan-1-ylmethyl)benzoic acid is sourced from PubChem (CID 102767086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).