1-[1-(2-methylidenebutyl)azepan-2-yl]propan-2-ol

C14H27NO — CID 114338810

IUPAC1-[1-(2-methylidenebutyl)azepan-2-yl]propan-2-ol
SMILESC=C(CC)CN1CCCCCC1CC(C)O
InChIInChI=1S/C14H27NO/c1-4-12(2)11-15-9-7-5-6-8-14(15)10-13(3)16/h13-14,16H,2,4-11H2,1,3H3
InChIKeyNJSKXXCMIXAQAR-UHFFFAOYSA-N
MW225.38 g/mol
LogP2.97
Rot. Bonds5

About 1-[1-(2-methylidenebutyl)azepan-2-yl]propan-2-ol

1-[1-(2-methylidenebutyl)azepan-2-yl]propan-2-ol (PubChem CID 114338810) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is 1-[1-(2-methylidenebutyl)azepan-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-(2-methylidenebutyl)azepan-2-yl]propan-2-ol
PubChem CID114338810
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name1-[1-(2-methylidenebutyl)azepan-2-yl]propan-2-ol
SMILESC=C(CC)CN1CCCCCC1CC(C)O
InChIInChI=1S/C14H27NO/c1-4-12(2)11-15-9-7-5-6-8-14(15)10-13(3)16/h13-14,16H,2,4-11H2,1,3H3
InChIKeyNJSKXXCMIXAQAR-UHFFFAOYSA-N
XLogP2.97
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[1-(2-methylidenebutyl)azepan-2-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(2-Methylidenebutyl)piperidin-2-yl]ethanol
CID 66038303
(2R)-4-methyl-1-[(2S)-1-methylpiperidin-2-yl]pent-4-en-2-ol
CID 102286866
1-[1-(3-Chloro-2-methylprop-2-enyl)azepan-2-yl]propan-2-ol
CID 106440950
1-(1-Hept-6-enylazepan-2-yl)propan-2-ol
CID 113904783
1-[1-(2-Methylprop-2-enyl)piperidin-2-yl]propan-2-ol
CID 114338018
1-[1-(2-Methylidenebutyl)piperidin-2-yl]propan-2-ol
CID 114338085
1-[1-(2-Methylprop-2-enyl)azepan-2-yl]propan-2-ol
CID 114338751
1-(1-Pent-4-enylazepan-2-yl)propan-2-ol
CID 114338792
1-(1-Prop-2-enylazepan-2-yl)propan-2-ol
CID 114338793
1-(1-But-3-en-2-ylazepan-2-yl)propan-2-ol
CID 114338805
1-[1-[(E)-but-2-enyl]azepan-2-yl]propan-2-ol
CID 114338847
1-[1-(3-Methylbut-2-enyl)azepan-2-yl]propan-2-ol
CID 114338892

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylidenebutyl)azepan-2-yl]propan-2-ol?
The IUPAC name of 1-[1-(2-methylidenebutyl)azepan-2-yl]propan-2-ol (CID 114338810) is 1-[1-(2-methylidenebutyl)azepan-2-yl]propan-2-ol.
What is the SMILES notation for 1-[1-(2-methylidenebutyl)azepan-2-yl]propan-2-ol?
The canonical SMILES for 1-[1-(2-methylidenebutyl)azepan-2-yl]propan-2-ol is C=C(CC)CN1CCCCCC1CC(C)O.
What is the InChIKey of 1-[1-(2-methylidenebutyl)azepan-2-yl]propan-2-ol?
The InChIKey is NJSKXXCMIXAQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO/c1-4-12(2)11-15-9-7-5-6-8-14(15)10-13(3)16/h13-14,16H,2,4-11H2,1,3H3.
What are the key properties of 1-[1-(2-methylidenebutyl)azepan-2-yl]propan-2-ol?
1-[1-(2-methylidenebutyl)azepan-2-yl]propan-2-ol has a molecular weight of 225.38 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylidenebutyl)azepan-2-yl]propan-2-ol is sourced from PubChem (CID 114338810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).