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

C15H21BrN2O2 — CID 65061644

IUPAC2-[4-[1-(2-bromophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid
SMILESCC(c1ccccc1Br)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C15H21BrN2O2/c1-12(13-5-2-3-6-14(13)16)18-8-4-7-17(9-10-18)11-15(19)20/h2-3,5-6,12H,4,7-11H2,1H3,(H,19,20)
InChIKeyUVQDMJDJXGVABQ-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.60
Rot. Bonds4

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

2-[4-[1-(2-bromophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 65061644) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 2-[4-[1-(2-bromophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(2-bromophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID65061644
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name2-[4-[1-(2-bromophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid
SMILESCC(c1ccccc1Br)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C15H21BrN2O2/c1-12(13-5-2-3-6-14(13)16)18-8-4-7-17(9-10-18)11-15(19)20/h2-3,5-6,12H,4,7-11H2,1H3,(H,19,20)
InChIKeyUVQDMJDJXGVABQ-UHFFFAOYSA-N
XLogP2.60
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[1-(3-bromo-4-fluorophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid
CID 65061543
2-[4-[1-(2-bromophenyl)ethyl]piperazin-1-yl]ethanol
CID 47520556
2-[4-(1-phenylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 65061746
2-(4-propan-2-yl-1,4-diazepan-1-yl)acetic acid
CID 62823989
2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]acetic acid
CID 106758949
1-[1-(2-bromophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid
CID 65064952
2-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]acetic acid
CID 65055730
2-[4-[2-amino-1-(2-bromophenyl)propyl]-1,4-diazepan-1-yl]ethanol
CID 107214066
1-[1-(2-bromophenyl)ethyl]-3-ethylpiperidine-3-carboxylic acid
CID 65068446
tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
CID 169409829
2-[4-[1-(1-ethylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]acetic acid
CID 65061839
2-[4-[(1S)-1-naphthalen-1-ylethyl]piperazin-1-yl]acetamide
CID 95582678

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-bromophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[1-(2-bromophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid (CID 65061644) is 2-[4-[1-(2-bromophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(2-bromophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(2-bromophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid is CC(c1ccccc1Br)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[1-(2-bromophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is UVQDMJDJXGVABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-12(13-5-2-3-6-14(13)16)18-8-4-7-17(9-10-18)11-15(19)20/h2-3,5-6,12H,4,7-11H2,1H3,(H,19,20).
What are the key properties of 2-[4-[1-(2-bromophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[1-(2-bromophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 341.25 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2-bromophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 65061644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).