1-(5-bromo-3-pyridinyl)-4,6,6-trimethylheptan-2-ol

C15H24BrNO — CID 115833444

IUPAC1-(5-bromo-3-pyridinyl)-4,6,6-trimethylheptan-2-ol
SMILESCC(CC(O)Cc1cncc(Br)c1)CC(C)(C)C
InChIInChI=1S/C15H24BrNO/c1-11(8-15(2,3)4)5-14(18)7-12-6-13(16)10-17-9-12/h6,9-11,14,18H,5,7-8H2,1-4H3
InChIKeyNTJBFFWYRGYZRP-UHFFFAOYSA-N
MW314.27 g/mol
LogP4.21
Rot. Bonds5

About 1-(5-bromo-3-pyridinyl)-4,6,6-trimethylheptan-2-ol

1-(5-bromo-3-pyridinyl)-4,6,6-trimethylheptan-2-ol (PubChem CID 115833444) has the molecular formula C15H24BrNO and a molecular weight of 314.27 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)-4,6,6-trimethylheptan-2-ol.

Molecular Properties

Compound Name1-(5-bromo-3-pyridinyl)-4,6,6-trimethylheptan-2-ol
PubChem CID115833444
Molecular FormulaC15H24BrNO
Molecular Weight314.27 g/mol
Exact Mass313.10
IUPAC Name1-(5-bromo-3-pyridinyl)-4,6,6-trimethylheptan-2-ol
SMILESCC(CC(O)Cc1cncc(Br)c1)CC(C)(C)C
InChIInChI=1S/C15H24BrNO/c1-11(8-15(2,3)4)5-14(18)7-12-6-13(16)10-17-9-12/h6,9-11,14,18H,5,7-8H2,1-4H3
InChIKeyNTJBFFWYRGYZRP-UHFFFAOYSA-N
XLogP4.21
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-3-pyridinyl)-3-(4-methylphenyl)propan-2-ol
CID 104799991
4-amino-1-(5-bromo-3-pyridinyl)butan-2-ol
CID 104802664
1-(3,4-difluorophenyl)-4,6,6-trimethylheptan-2-ol
CID 115829363
3-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol
CID 104800052
1-(5-bromo-3-pyridinyl)-3-ethoxy-3-methylbutan-2-ol
CID 116713811
2-[(5-bromo-3-pyridinyl)methyl]-3-methylbutan-1-ol
CID 104813158
3-(5-bromo-3-pyridinyl)-N,2-dimethylpropan-1-amine
CID 104810425
4,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-ol
CID 115791046
[1-(5-bromo-3-pyridinyl)-4-methylhexan-2-yl]hydrazine
CID 105334788
1-(2-chloro-4-methylphenyl)-4,6,6-trimethylheptan-2-ol
CID 106868167
4-(5-bromo-3-pyridinyl)-3-fluoro-2-methylbutan-2-amine
CID 130589548
3-(5-bromo-3-pyridinyl)-1,1-dimethoxypropan-2-ol
CID 104800369

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)-4,6,6-trimethylheptan-2-ol?
The IUPAC name of 1-(5-bromo-3-pyridinyl)-4,6,6-trimethylheptan-2-ol (CID 115833444) is 1-(5-bromo-3-pyridinyl)-4,6,6-trimethylheptan-2-ol.
What is the SMILES notation for 1-(5-bromo-3-pyridinyl)-4,6,6-trimethylheptan-2-ol?
The canonical SMILES for 1-(5-bromo-3-pyridinyl)-4,6,6-trimethylheptan-2-ol is CC(CC(O)Cc1cncc(Br)c1)CC(C)(C)C.
What is the InChIKey of 1-(5-bromo-3-pyridinyl)-4,6,6-trimethylheptan-2-ol?
The InChIKey is NTJBFFWYRGYZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO/c1-11(8-15(2,3)4)5-14(18)7-12-6-13(16)10-17-9-12/h6,9-11,14,18H,5,7-8H2,1-4H3.
What are the key properties of 1-(5-bromo-3-pyridinyl)-4,6,6-trimethylheptan-2-ol?
1-(5-bromo-3-pyridinyl)-4,6,6-trimethylheptan-2-ol has a molecular weight of 314.27 g/mol, XLogP of 4.21, 5 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)-4,6,6-trimethylheptan-2-ol is sourced from PubChem (CID 115833444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).