1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepane;hydrochloride

C13H20BrClN2O — CID 119906075

IUPAC1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepane;hydrochloride
SMILESCOc1ccc(Br)cc1CN1CCCNCC1.Cl
InChIInChI=1S/C13H19BrN2O.ClH/c1-17-13-4-3-12(14)9-11(13)10-16-7-2-5-15-6-8-16;/h3-4,9,15H,2,5-8,10H2,1H3;1H
InChIKeyHICIMEBSXYDGQT-UHFFFAOYSA-N
MW335.67 g/mol
LogP2.67
Rot. Bonds3

About 1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepane;hydrochloride

1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepane;hydrochloride (PubChem CID 119906075) has the molecular formula C13H20BrClN2O and a molecular weight of 335.67 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepane;hydrochloride
PubChem CID119906075
Molecular FormulaC13H20BrClN2O
Molecular Weight335.67 g/mol
Exact Mass334.04
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepane;hydrochloride
SMILESCOc1ccc(Br)cc1CN1CCCNCC1.Cl
InChIInChI=1S/C13H19BrN2O.ClH/c1-17-13-4-3-12(14)9-11(13)10-16-7-2-5-15-6-8-16;/h3-4,9,15H,2,5-8,10H2,1H3;1H
InChIKeyHICIMEBSXYDGQT-UHFFFAOYSA-N
XLogP2.67
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.67
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromo-2-methoxyphenyl)methyl]piperazine;hydrochloride
CID 119903802
1-[(5-bromo-2-methoxyphenyl)methyl]azetidine
CID 130159732
4-[(5-bromo-2-methoxyphenyl)methyl]thiomorpholine
CID 763011
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1360129
1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 65361687
1-[(2,4,5-trimethoxyphenyl)methyl]piperazine;hydrochloride
CID 46736385
1-[(5-bromo-2-methoxyphenyl)methyl]-3-propan-2-ylpiperazine
CID 64833007
1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-amine;hydrochloride
CID 119909997
1-[[2-methoxy-5-(methoxymethyl)phenyl]methyl]piperazine
CID 117379704
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 120834328
1-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylazepane
CID 114237822
1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepane
CID 55039426

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepane;hydrochloride?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepane;hydrochloride (CID 119906075) is 1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepane;hydrochloride is COc1ccc(Br)cc1CN1CCCNCC1.Cl.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepane;hydrochloride?
The InChIKey is HICIMEBSXYDGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O.ClH/c1-17-13-4-3-12(14)9-11(13)10-16-7-2-5-15-6-8-16;/h3-4,9,15H,2,5-8,10H2,1H3;1H.
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepane;hydrochloride?
1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepane;hydrochloride has a molecular weight of 335.67 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepane;hydrochloride is sourced from PubChem (CID 119906075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).