2-[1-(4-bromo-3-methylphenyl)-1,4-diazepan-2-yl]acetic acid

C14H19BrN2O2 — CID 84608016

IUPAC2-[1-(4-bromo-3-methylphenyl)-1,4-diazepan-2-yl]acetic acid
SMILESCc1cc(N2CCCNCC2CC(=O)O)ccc1Br
InChIInChI=1S/C14H19BrN2O2/c1-10-7-11(3-4-13(10)15)17-6-2-5-16-9-12(17)8-14(18)19/h3-4,7,12,16H,2,5-6,8-9H2,1H3,(H,18,19)
InChIKeyGPZXICRCVPVKPR-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.40
Rot. Bonds3

About 2-[1-(4-bromo-3-methylphenyl)-1,4-diazepan-2-yl]acetic acid

2-[1-(4-bromo-3-methylphenyl)-1,4-diazepan-2-yl]acetic acid (PubChem CID 84608016) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 2-[1-(4-bromo-3-methylphenyl)-1,4-diazepan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-bromo-3-methylphenyl)-1,4-diazepan-2-yl]acetic acid
PubChem CID84608016
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name2-[1-(4-bromo-3-methylphenyl)-1,4-diazepan-2-yl]acetic acid
SMILESCc1cc(N2CCCNCC2CC(=O)O)ccc1Br
InChIInChI=1S/C14H19BrN2O2/c1-10-7-11(3-4-13(10)15)17-6-2-5-16-9-12(17)8-14(18)19/h3-4,7,12,16H,2,5-6,8-9H2,1H3,(H,18,19)
InChIKeyGPZXICRCVPVKPR-UHFFFAOYSA-N
XLogP2.40
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[1-(4-bromo-3-methylphenyl)piperazin-2-yl]acetate
CID 84607907
2-[1-(4-bromo-3-methylphenyl)-4-methylpiperazin-2-yl]acetic acid
CID 84607962
methyl 2-[1-(4-bromophenyl)-1,4-diazepan-2-yl]acetate
CID 84608020
1-(3-bromo-4-methylphenyl)-2-methyl-1,4-diazepane
CID 82307433
2-[1-(4-methylphenyl)piperidin-2-yl]acetic acid
CID 117027896
1-(4-bromo-3-methylphenyl)-4-piperidin-3-ylpiperazine
CID 117026191
2-[4-[(4-bromo-3-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66479716
3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-one
CID 84606981
1-(4-bromo-3-methylphenyl)piperazine;hydrochloride
CID 21071017
2-[1-(4-hydroxyphenyl)pyrrolidin-2-yl]acetic acid
CID 67085852
2-[3-(3-bromo-4-methylphenyl)-1-methyl-2-oxoimidazolidin-4-yl]acetic acid
CID 84607617
2-[4-(4-methylphenyl)morpholin-3-yl]acetic acid
CID 117009339

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-3-methylphenyl)-1,4-diazepan-2-yl]acetic acid?
The IUPAC name of 2-[1-(4-bromo-3-methylphenyl)-1,4-diazepan-2-yl]acetic acid (CID 84608016) is 2-[1-(4-bromo-3-methylphenyl)-1,4-diazepan-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-bromo-3-methylphenyl)-1,4-diazepan-2-yl]acetic acid?
The canonical SMILES for 2-[1-(4-bromo-3-methylphenyl)-1,4-diazepan-2-yl]acetic acid is Cc1cc(N2CCCNCC2CC(=O)O)ccc1Br.
What is the InChIKey of 2-[1-(4-bromo-3-methylphenyl)-1,4-diazepan-2-yl]acetic acid?
The InChIKey is GPZXICRCVPVKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-10-7-11(3-4-13(10)15)17-6-2-5-16-9-12(17)8-14(18)19/h3-4,7,12,16H,2,5-6,8-9H2,1H3,(H,18,19).
What are the key properties of 2-[1-(4-bromo-3-methylphenyl)-1,4-diazepan-2-yl]acetic acid?
2-[1-(4-bromo-3-methylphenyl)-1,4-diazepan-2-yl]acetic acid has a molecular weight of 327.22 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-3-methylphenyl)-1,4-diazepan-2-yl]acetic acid is sourced from PubChem (CID 84608016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).