1-[(5-bromo-3-pyridinyl)methyl]-4,4-dimethylcycloheptan-1-ol

C15H22BrNO — CID 113454948

IUPAC1-[(5-bromo-3-pyridinyl)methyl]-4,4-dimethylcycloheptan-1-ol
SMILESCC1(C)CCCC(O)(Cc2cncc(Br)c2)CC1
InChIInChI=1S/C15H22BrNO/c1-14(2)4-3-5-15(18,7-6-14)9-12-8-13(16)11-17-10-12/h8,10-11,18H,3-7,9H2,1-2H3
InChIKeyOQPIQGKTYUKHTC-UHFFFAOYSA-N
MW312.25 g/mol
LogP4.11
Rot. Bonds2

About 1-[(5-bromo-3-pyridinyl)methyl]-4,4-dimethylcycloheptan-1-ol

1-[(5-bromo-3-pyridinyl)methyl]-4,4-dimethylcycloheptan-1-ol (PubChem CID 113454948) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 1-[(5-bromo-3-pyridinyl)methyl]-4,4-dimethylcycloheptan-1-ol.

Molecular Properties

Compound Name1-[(5-bromo-3-pyridinyl)methyl]-4,4-dimethylcycloheptan-1-ol
PubChem CID113454948
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name1-[(5-bromo-3-pyridinyl)methyl]-4,4-dimethylcycloheptan-1-ol
SMILESCC1(C)CCCC(O)(Cc2cncc(Br)c2)CC1
InChIInChI=1S/C15H22BrNO/c1-14(2)4-3-5-15(18,7-6-14)9-12-8-13(16)11-17-10-12/h8,10-11,18H,3-7,9H2,1-2H3
InChIKeyOQPIQGKTYUKHTC-UHFFFAOYSA-N
XLogP4.11
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(5-bromo-3-pyridinyl)methyl]-3-methoxycyclohexan-1-ol
CID 106873956
1-[(3-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexan-1-ol
CID 79701214
1-[(5-bromo-3-pyridinyl)methyl]-2,4,4-trimethylcyclopentan-1-ol
CID 106663888
4,4-dimethyl-1-[(3-methylphenyl)methyl]cycloheptan-1-ol
CID 65085894
1-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-ol
CID 65151955
1-[(5-bromo-3-pyridinyl)methyl]-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol
CID 113455002
1-[[(5-bromo-3-pyridinyl)methylamino]methyl]-4-ethylcyclohexan-1-ol
CID 104796981
1-[(5-fluoro-3-pyridinyl)methyl]cyclohexan-1-ol
CID 148927727
1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylcycloheptan-1-ol
CID 65151707
1-[(5-bromo-3-pyridinyl)methyl]-3-methylcyclohexan-1-amine
CID 104802690
N-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 104797025
N-[[1-[(5-bromo-3-pyridinyl)methyl]cyclobutyl]methyl]-2-methylpropan-2-amine
CID 104810728

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-4,4-dimethylcycloheptan-1-ol?
The IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-4,4-dimethylcycloheptan-1-ol (CID 113454948) is 1-[(5-bromo-3-pyridinyl)methyl]-4,4-dimethylcycloheptan-1-ol.
What is the SMILES notation for 1-[(5-bromo-3-pyridinyl)methyl]-4,4-dimethylcycloheptan-1-ol?
The canonical SMILES for 1-[(5-bromo-3-pyridinyl)methyl]-4,4-dimethylcycloheptan-1-ol is CC1(C)CCCC(O)(Cc2cncc(Br)c2)CC1.
What is the InChIKey of 1-[(5-bromo-3-pyridinyl)methyl]-4,4-dimethylcycloheptan-1-ol?
The InChIKey is OQPIQGKTYUKHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-14(2)4-3-5-15(18,7-6-14)9-12-8-13(16)11-17-10-12/h8,10-11,18H,3-7,9H2,1-2H3.
What are the key properties of 1-[(5-bromo-3-pyridinyl)methyl]-4,4-dimethylcycloheptan-1-ol?
1-[(5-bromo-3-pyridinyl)methyl]-4,4-dimethylcycloheptan-1-ol has a molecular weight of 312.25 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-3-pyridinyl)methyl]-4,4-dimethylcycloheptan-1-ol is sourced from PubChem (CID 113454948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).