2-(5-bromo-2-pyridinyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethanol

C14H22BrN3O — CID 104800533

IUPAC2-(5-bromo-2-pyridinyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethanol
SMILESCN1CCCN(C)C(C(O)Cc2ccc(Br)cn2)C1
InChIInChI=1S/C14H22BrN3O/c1-17-6-3-7-18(2)13(10-17)14(19)8-12-5-4-11(15)9-16-12/h4-5,9,13-14,19H,3,6-8,10H2,1-2H3
InChIKeyRFXLZUQUZXSZRJ-UHFFFAOYSA-N
MW328.25 g/mol
LogP1.38
Rot. Bonds3

About 2-(5-bromo-2-pyridinyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethanol

2-(5-bromo-2-pyridinyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethanol (PubChem CID 104800533) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethanol.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethanol
PubChem CID104800533
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC Name2-(5-bromo-2-pyridinyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethanol
SMILESCN1CCCN(C)C(C(O)Cc2ccc(Br)cn2)C1
InChIInChI=1S/C14H22BrN3O/c1-17-6-3-7-18(2)13(10-17)14(19)8-12-5-4-11(15)9-16-12/h4-5,9,13-14,19H,3,6-8,10H2,1-2H3
InChIKeyRFXLZUQUZXSZRJ-UHFFFAOYSA-N
XLogP1.38
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(5-bromo-2-pyridinyl)-1-(1,4-dimethylpiperazin-2-yl)ethyl]hydrazine
CID 105247256
2-(5-bromo-2-pyridinyl)-1-cyclooctylethanol
CID 104800459
1-(3-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2-pyridinyl)ethanol
CID 115833185
2-(5-bromo-2-pyridinyl)-1-(4-butylcyclohexyl)ethanol
CID 115833225
4-(5-bromo-2-pyridinyl)-3-methylbutan-1-ol
CID 174649547
3-(5-bromo-2-pyridinyl)-2-cyclopentylpropan-1-ol
CID 104813220
1-(5-bromo-2-pyridinyl)hexane-2,3-diol
CID 103454775
1-(5-bromo-2-pyridinyl)-2-methylpentan-3-ol
CID 104810070
3-(5-bromo-2-pyridinyl)-1-cyclopropylpropane-1,2-diol
CID 103456719
1-(5-bromo-2-pyridinyl)-3,3-dimethylbutan-2-ol
CID 63200943
1-[4-[(5-bromo-2-pyridinyl)methyl]piperidin-1-yl]ethanone
CID 175662559
2-(4-chlorophenyl)-1-(1,4-dimethylpiperazin-2-yl)ethanol
CID 79658825

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethanol?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethanol (CID 104800533) is 2-(5-bromo-2-pyridinyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethanol.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethanol?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethanol is CN1CCCN(C)C(C(O)Cc2ccc(Br)cn2)C1.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethanol?
The InChIKey is RFXLZUQUZXSZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-17-6-3-7-18(2)13(10-17)14(19)8-12-5-4-11(15)9-16-12/h4-5,9,13-14,19H,3,6-8,10H2,1-2H3.
What are the key properties of 2-(5-bromo-2-pyridinyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethanol?
2-(5-bromo-2-pyridinyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethanol has a molecular weight of 328.25 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-1-(1,4-dimethyl-1,4-diazepan-2-yl)ethanol is sourced from PubChem (CID 104800533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).