2-[4-(4-bromo-2-pyridinyl)-1,4-diazepan-1-yl]ethanol

C12H18BrN3O — CID 118140352

IUPAC2-[4-(4-bromo-2-pyridinyl)-1,4-diazepan-1-yl]ethanol
SMILESOCCN1CCCN(c2cc(Br)ccn2)CC1
InChIInChI=1S/C12H18BrN3O/c13-11-2-3-14-12(10-11)16-5-1-4-15(6-7-16)8-9-17/h2-3,10,17H,1,4-9H2
InChIKeyDMJKSNGYUAFUAV-UHFFFAOYSA-N
MW300.20 g/mol
LogP1.35
Rot. Bonds3

About 2-[4-(4-bromo-2-pyridinyl)-1,4-diazepan-1-yl]ethanol

2-[4-(4-bromo-2-pyridinyl)-1,4-diazepan-1-yl]ethanol (PubChem CID 118140352) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-[4-(4-bromo-2-pyridinyl)-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(4-bromo-2-pyridinyl)-1,4-diazepan-1-yl]ethanol
PubChem CID118140352
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name2-[4-(4-bromo-2-pyridinyl)-1,4-diazepan-1-yl]ethanol
SMILESOCCN1CCCN(c2cc(Br)ccn2)CC1
InChIInChI=1S/C12H18BrN3O/c13-11-2-3-14-12(10-11)16-5-1-4-15(6-7-16)8-9-17/h2-3,10,17H,1,4-9H2
InChIKeyDMJKSNGYUAFUAV-UHFFFAOYSA-N
XLogP1.35
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-2-pyridinyl)-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-(4-bromo-2-pyridinyl)-1,4-diazepan-1-yl]ethanol (CID 118140352) is 2-[4-(4-bromo-2-pyridinyl)-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-(4-bromo-2-pyridinyl)-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-(4-bromo-2-pyridinyl)-1,4-diazepan-1-yl]ethanol is OCCN1CCCN(c2cc(Br)ccn2)CC1.
What is the InChIKey of 2-[4-(4-bromo-2-pyridinyl)-1,4-diazepan-1-yl]ethanol?
The InChIKey is DMJKSNGYUAFUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c13-11-2-3-14-12(10-11)16-5-1-4-15(6-7-16)8-9-17/h2-3,10,17H,1,4-9H2.
What are the key properties of 2-[4-(4-bromo-2-pyridinyl)-1,4-diazepan-1-yl]ethanol?
2-[4-(4-bromo-2-pyridinyl)-1,4-diazepan-1-yl]ethanol has a molecular weight of 300.20 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-2-pyridinyl)-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 118140352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).