1-[(5-chlorofuran-2-yl)methyl]-6,6-dimethylazepan-4-ol

C13H20ClNO2 — CID 131905273

IUPAC1-[(5-chlorofuran-2-yl)methyl]-6,6-dimethylazepan-4-ol
SMILESCC1(C)CC(O)CCN(Cc2ccc(Cl)o2)C1
InChIInChI=1S/C13H20ClNO2/c1-13(2)7-10(16)5-6-15(9-13)8-11-3-4-12(14)17-11/h3-4,10,16H,5-9H2,1-2H3
InChIKeyDSCQDBSJQINNRY-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.92
Rot. Bonds2

About 1-[(5-chlorofuran-2-yl)methyl]-6,6-dimethylazepan-4-ol

1-[(5-chlorofuran-2-yl)methyl]-6,6-dimethylazepan-4-ol (PubChem CID 131905273) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 1-[(5-chlorofuran-2-yl)methyl]-6,6-dimethylazepan-4-ol.

Molecular Properties

Compound Name1-[(5-chlorofuran-2-yl)methyl]-6,6-dimethylazepan-4-ol
PubChem CID131905273
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name1-[(5-chlorofuran-2-yl)methyl]-6,6-dimethylazepan-4-ol
SMILESCC1(C)CC(O)CCN(Cc2ccc(Cl)o2)C1
InChIInChI=1S/C13H20ClNO2/c1-13(2)7-10(16)5-6-15(9-13)8-11-3-4-12(14)17-11/h3-4,10,16H,5-9H2,1-2H3
InChIKeyDSCQDBSJQINNRY-UHFFFAOYSA-N
XLogP2.92
TPSA36.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(5-chlorofuran-2-yl)methyl]-6,6-dimethylazepan-4-ol with MolForge

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Related Compounds

1-[[5-(aminomethyl)furan-2-yl]methyl]piperidin-4-ol
CID 82508099
[(2R)-4-[(5-chlorofuran-2-yl)methyl]-1-methylpiperazin-2-yl]methanol
CID 99933061
1-[1-[(5-chlorofuran-2-yl)methyl]azetidin-3-yl]piperidine
CID 77084530
1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6,6-dimethylazepan-4-ol
CID 131949611
(3S,4R)-4-[4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol
CID 133131382
(3S)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]pyrrolidin-3-ol
CID 111123221
1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6,6-dimethylazepan-4-ol;formic acid
CID 154910003
1-[(5-methylfuran-2-yl)methyl]piperidin-3-ol
CID 62022683
5-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]furan-2-carbaldehyde
CID 102960340
[5-[(4-hydroxypiperidin-1-yl)methyl]furan-2-yl]-piperidin-1-ylmethanone
CID 15675405
(3-chloro-1,2-oxazol-5-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone
CID 126828448
(1S,6R)-3-benzyl-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptane
CID 24861877

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorofuran-2-yl)methyl]-6,6-dimethylazepan-4-ol?
The IUPAC name of 1-[(5-chlorofuran-2-yl)methyl]-6,6-dimethylazepan-4-ol (CID 131905273) is 1-[(5-chlorofuran-2-yl)methyl]-6,6-dimethylazepan-4-ol.
What is the SMILES notation for 1-[(5-chlorofuran-2-yl)methyl]-6,6-dimethylazepan-4-ol?
The canonical SMILES for 1-[(5-chlorofuran-2-yl)methyl]-6,6-dimethylazepan-4-ol is CC1(C)CC(O)CCN(Cc2ccc(Cl)o2)C1.
What is the InChIKey of 1-[(5-chlorofuran-2-yl)methyl]-6,6-dimethylazepan-4-ol?
The InChIKey is DSCQDBSJQINNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-13(2)7-10(16)5-6-15(9-13)8-11-3-4-12(14)17-11/h3-4,10,16H,5-9H2,1-2H3.
What are the key properties of 1-[(5-chlorofuran-2-yl)methyl]-6,6-dimethylazepan-4-ol?
1-[(5-chlorofuran-2-yl)methyl]-6,6-dimethylazepan-4-ol has a molecular weight of 257.76 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorofuran-2-yl)methyl]-6,6-dimethylazepan-4-ol is sourced from PubChem (CID 131905273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).