[1-[(5-bromo-3-pyridinyl)methyl]-4-butylcyclohexyl]methanol

C17H26BrNO — CID 104813121

IUPAC[1-[(5-bromo-3-pyridinyl)methyl]-4-butylcyclohexyl]methanol
SMILESCCCCC1CCC(CO)(Cc2cncc(Br)c2)CC1
InChIInChI=1S/C17H26BrNO/c1-2-3-4-14-5-7-17(13-20,8-6-14)10-15-9-16(18)12-19-11-15/h9,11-12,14,20H,2-8,10,13H2,1H3
InChIKeyOXTXFODPEZHKGC-UHFFFAOYSA-N
MW340.31 g/mol
LogP4.75
Rot. Bonds6

About [1-[(5-bromo-3-pyridinyl)methyl]-4-butylcyclohexyl]methanol

[1-[(5-bromo-3-pyridinyl)methyl]-4-butylcyclohexyl]methanol (PubChem CID 104813121) has the molecular formula C17H26BrNO and a molecular weight of 340.31 g/mol. Its IUPAC name is [1-[(5-bromo-3-pyridinyl)methyl]-4-butylcyclohexyl]methanol.

Molecular Properties

Compound Name[1-[(5-bromo-3-pyridinyl)methyl]-4-butylcyclohexyl]methanol
PubChem CID104813121
Molecular FormulaC17H26BrNO
Molecular Weight340.31 g/mol
Exact Mass339.12
IUPAC Name[1-[(5-bromo-3-pyridinyl)methyl]-4-butylcyclohexyl]methanol
SMILESCCCCC1CCC(CO)(Cc2cncc(Br)c2)CC1
InChIInChI=1S/C17H26BrNO/c1-2-3-4-14-5-7-17(13-20,8-6-14)10-15-9-16(18)12-19-11-15/h9,11-12,14,20H,2-8,10,13H2,1H3
InChIKeyOXTXFODPEZHKGC-UHFFFAOYSA-N
XLogP4.75
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-[(5-bromo-3-pyridinyl)methyl]-4-butylcyclohexyl]methanol?
The IUPAC name of [1-[(5-bromo-3-pyridinyl)methyl]-4-butylcyclohexyl]methanol (CID 104813121) is [1-[(5-bromo-3-pyridinyl)methyl]-4-butylcyclohexyl]methanol.
What is the SMILES notation for [1-[(5-bromo-3-pyridinyl)methyl]-4-butylcyclohexyl]methanol?
The canonical SMILES for [1-[(5-bromo-3-pyridinyl)methyl]-4-butylcyclohexyl]methanol is CCCCC1CCC(CO)(Cc2cncc(Br)c2)CC1.
What is the InChIKey of [1-[(5-bromo-3-pyridinyl)methyl]-4-butylcyclohexyl]methanol?
The InChIKey is OXTXFODPEZHKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO/c1-2-3-4-14-5-7-17(13-20,8-6-14)10-15-9-16(18)12-19-11-15/h9,11-12,14,20H,2-8,10,13H2,1H3.
What are the key properties of [1-[(5-bromo-3-pyridinyl)methyl]-4-butylcyclohexyl]methanol?
[1-[(5-bromo-3-pyridinyl)methyl]-4-butylcyclohexyl]methanol has a molecular weight of 340.31 g/mol, XLogP of 4.75, 6 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-butylcyclohexyl]methanol is sourced from PubChem (CID 104813121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).