2-[4-[(2-bromo-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanol

C15H23BrN2O2 — CID 65327008

IUPAC2-[4-[(2-bromo-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanol
SMILESCOc1ccc(Br)c(CN2CCCN(CCO)CC2)c1
InChIInChI=1S/C15H23BrN2O2/c1-20-14-3-4-15(16)13(11-14)12-18-6-2-5-17(7-8-18)9-10-19/h3-4,11,19H,2,5-10,12H2,1H3
InChIKeyTZLUGDHEUNZNKE-UHFFFAOYSA-N
MW343.26 g/mol
LogP1.96
Rot. Bonds5

About 2-[4-[(2-bromo-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanol

2-[4-[(2-bromo-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanol (PubChem CID 65327008) has the molecular formula C15H23BrN2O2 and a molecular weight of 343.26 g/mol. Its IUPAC name is 2-[4-[(2-bromo-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(2-bromo-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanol
PubChem CID65327008
Molecular FormulaC15H23BrN2O2
Molecular Weight343.26 g/mol
Exact Mass342.09
IUPAC Name2-[4-[(2-bromo-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanol
SMILESCOc1ccc(Br)c(CN2CCCN(CCO)CC2)c1
InChIInChI=1S/C15H23BrN2O2/c1-20-14-3-4-15(16)13(11-14)12-18-6-2-5-17(7-8-18)9-10-19/h3-4,11,19H,2,5-10,12H2,1H3
InChIKeyTZLUGDHEUNZNKE-UHFFFAOYSA-N
XLogP1.96
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol
CID 2845354
1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine
CID 117220863
2-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanol
CID 23029899
2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide
CID 77065238
1-[(2-bromo-5-methoxyphenyl)methyl]-4-butan-2-ylpiperazine
CID 65326018
1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine
CID 65326691
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 65322923
1-[(2-bromo-5-methoxyphenyl)methyl]-N,4-dimethylpiperidin-4-amine
CID 115305379
N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride
CID 139726511
N-[(2-bromo-5-methoxyphenyl)methyl]-N-methyl-2-pyrrolidin-1-ylethanamine
CID 65326509
4-[(2-bromo-5-methoxyphenyl)methyl]-2-methyl-1,4-oxazepane
CID 65326119
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)piperidine
CID 80679081

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-bromo-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-[(2-bromo-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanol (CID 65327008) is 2-[4-[(2-bromo-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(2-bromo-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-[(2-bromo-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanol is COc1ccc(Br)c(CN2CCCN(CCO)CC2)c1.
What is the InChIKey of 2-[4-[(2-bromo-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanol?
The InChIKey is TZLUGDHEUNZNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2/c1-20-14-3-4-15(16)13(11-14)12-18-6-2-5-17(7-8-18)9-10-19/h3-4,11,19H,2,5-10,12H2,1H3.
What are the key properties of 2-[4-[(2-bromo-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanol?
2-[4-[(2-bromo-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 343.26 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-bromo-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 65327008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).