1-[1-[(5-bromo-2-pyridinyl)methyl]azepan-2-yl]propan-2-ol

C15H23BrN2O — CID 114338968

IUPAC1-[1-[(5-bromo-2-pyridinyl)methyl]azepan-2-yl]propan-2-ol
SMILESCC(O)CC1CCCCCN1Cc1ccc(Br)cn1
InChIInChI=1S/C15H23BrN2O/c1-12(19)9-15-5-3-2-4-8-18(15)11-14-7-6-13(16)10-17-14/h6-7,10,12,15,19H,2-5,8-9,11H2,1H3
InChIKeyDVKPKIBOMCAGQX-UHFFFAOYSA-N
MW327.27 g/mol
LogP3.36
Rot. Bonds4

About 1-[1-[(5-bromo-2-pyridinyl)methyl]azepan-2-yl]propan-2-ol

1-[1-[(5-bromo-2-pyridinyl)methyl]azepan-2-yl]propan-2-ol (PubChem CID 114338968) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is 1-[1-[(5-bromo-2-pyridinyl)methyl]azepan-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-[(5-bromo-2-pyridinyl)methyl]azepan-2-yl]propan-2-ol
PubChem CID114338968
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name1-[1-[(5-bromo-2-pyridinyl)methyl]azepan-2-yl]propan-2-ol
SMILESCC(O)CC1CCCCCN1Cc1ccc(Br)cn1
InChIInChI=1S/C15H23BrN2O/c1-12(19)9-15-5-3-2-4-8-18(15)11-14-7-6-13(16)10-17-14/h6-7,10,12,15,19H,2-5,8-9,11H2,1H3
InChIKeyDVKPKIBOMCAGQX-UHFFFAOYSA-N
XLogP3.36
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[1-[(5-bromo-2-pyridinyl)methyl]azepan-2-yl]propan-2-ol with MolForge

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Related Compounds

6-[[2-(2-hydroxypropyl)pyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 112748720
1-[1-[(5-bromo-2-pyridinyl)methyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 104808848
1-[1-[(5-bromo-2-fluorophenyl)methyl]azepan-2-yl]propan-2-ol
CID 114338762
1-[1-[(5-bromothiophen-2-yl)methyl]azepan-2-yl]propan-2-ol
CID 114338850
1-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-2-yl]propan-2-ol
CID 114338091
1-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]azepan-2-yl]propan-2-ol
CID 114338946
1-[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]azepan-2-yl]propan-2-ol
CID 114338759
1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]piperidin-2-yl]propan-2-ol
CID 114338141
N-[[6-[(2-ethylazepan-1-yl)methyl]-3-pyridinyl]methyl]propan-2-amine
CID 104692323
1-[1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 113321893
1-[1-[(1-ethylpyrazol-4-yl)methyl]azepan-2-yl]propan-2-ol
CID 114338918
1-[1-[(4,6-dichloro-3-pyridinyl)methyl]piperidin-2-yl]propan-2-ol
CID 112748009

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-bromo-2-pyridinyl)methyl]azepan-2-yl]propan-2-ol?
The IUPAC name of 1-[1-[(5-bromo-2-pyridinyl)methyl]azepan-2-yl]propan-2-ol (CID 114338968) is 1-[1-[(5-bromo-2-pyridinyl)methyl]azepan-2-yl]propan-2-ol.
What is the SMILES notation for 1-[1-[(5-bromo-2-pyridinyl)methyl]azepan-2-yl]propan-2-ol?
The canonical SMILES for 1-[1-[(5-bromo-2-pyridinyl)methyl]azepan-2-yl]propan-2-ol is CC(O)CC1CCCCCN1Cc1ccc(Br)cn1.
What is the InChIKey of 1-[1-[(5-bromo-2-pyridinyl)methyl]azepan-2-yl]propan-2-ol?
The InChIKey is DVKPKIBOMCAGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-12(19)9-15-5-3-2-4-8-18(15)11-14-7-6-13(16)10-17-14/h6-7,10,12,15,19H,2-5,8-9,11H2,1H3.
What are the key properties of 1-[1-[(5-bromo-2-pyridinyl)methyl]azepan-2-yl]propan-2-ol?
1-[1-[(5-bromo-2-pyridinyl)methyl]azepan-2-yl]propan-2-ol has a molecular weight of 327.27 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-bromo-2-pyridinyl)methyl]azepan-2-yl]propan-2-ol is sourced from PubChem (CID 114338968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).