2-[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]acetic acid

C14H19BrN2O2 — CID 62825223

IUPAC2-[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C14H19BrN2O2/c15-13-4-1-3-12(9-13)10-16-5-2-6-17(8-7-16)11-14(18)19/h1,3-4,9H,2,5-8,10-11H2,(H,18,19)
InChIKeyNFHJUTFXFFAWBY-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.04
Rot. Bonds4

About 2-[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 62825223) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 2-[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID62825223
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name2-[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C14H19BrN2O2/c15-13-4-1-3-12(9-13)10-16-5-2-6-17(8-7-16)11-14(18)19/h1,3-4,9H,2,5-8,10-11H2,(H,18,19)
InChIKeyNFHJUTFXFFAWBY-UHFFFAOYSA-N
XLogP2.04
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824164
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236
2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824857
2-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824100
2-[4-[(3,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65061399
(4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone
CID 23765712
3-[1-[(3-bromophenyl)methyl]piperidin-4-yl]propanoic acid
CID 62217880
1-(4-benzylpiperazin-1-yl)-2-(3-bromophenyl)ethanone
CID 100698276
[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone
CID 23879378
2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 62823811
2-[3-[(3-bromophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
CID 10807143
3-[1-[(3-bromophenyl)methyl]piperidin-3-yl]butanoic acid
CID 81046962

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]acetic acid (CID 62825223) is 2-[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(Cc2cccc(Br)c2)CC1.
What is the InChIKey of 2-[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is NFHJUTFXFFAWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c15-13-4-1-3-12(9-13)10-16-5-2-6-17(8-7-16)11-14(18)19/h1,3-4,9H,2,5-8,10-11H2,(H,18,19).
What are the key properties of 2-[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 327.22 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62825223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).