[1-[2-(methylaminomethyl)prop-2-enyl]azepan-2-yl]methanol

C12H24N2O — CID 103071368

IUPAC[1-[2-(methylaminomethyl)prop-2-enyl]azepan-2-yl]methanol
SMILESC=C(CNC)CN1CCCCCC1CO
InChIInChI=1S/C12H24N2O/c1-11(8-13-2)9-14-7-5-3-4-6-12(14)10-15/h12-13,15H,1,3-10H2,2H3
InChIKeyKKDXKEJBJZNHOL-UHFFFAOYSA-N
MW212.34 g/mol
LogP1.00
Rot. Bonds5

About [1-[2-(methylaminomethyl)prop-2-enyl]azepan-2-yl]methanol

[1-[2-(methylaminomethyl)prop-2-enyl]azepan-2-yl]methanol (PubChem CID 103071368) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is [1-[2-(methylaminomethyl)prop-2-enyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[2-(methylaminomethyl)prop-2-enyl]azepan-2-yl]methanol
PubChem CID103071368
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name[1-[2-(methylaminomethyl)prop-2-enyl]azepan-2-yl]methanol
SMILESC=C(CNC)CN1CCCCCC1CO
InChIInChI=1S/C12H24N2O/c1-11(8-13-2)9-14-7-5-3-4-6-12(14)10-15/h12-13,15H,1,3-10H2,2H3
InChIKeyKKDXKEJBJZNHOL-UHFFFAOYSA-N
XLogP1.00
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-(chloromethyl)prop-2-enyl]azepan-2-yl]methanol
CID 103067978
[1-[2-(propylaminomethyl)prop-2-enyl]pyrrolidin-2-yl]methanol
CID 103069579
[(2S)-1-(2-methylidenebutyl)pyrrolidin-2-yl]methanol
CID 66261614
N-methyl-1-[1-(2-methylidenebutyl)piperidin-2-yl]methanamine
CID 66044070
(1-ethylazepan-2-yl)methanol
CID 2849413
1-cyclopropyl-2-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116635350
N-methyl-2-(pyrrolidin-1-ylmethyl)prop-2-en-1-amine
CID 103068801
2-[2-(hydroxymethyl)azepan-1-yl]-N,N-dimethylacetamide
CID 116637269
2-[2-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60684574
2-[1-(2-methylidenebutyl)piperidin-2-yl]ethanol
CID 66038303
N-carbamoyl-2-[2-(hydroxymethyl)azepan-1-yl]acetamide
CID 116637702
N-cyclohexyl-2-[2-(hydroxymethyl)piperidin-1-yl]-N-methylacetamide
CID 60684649

Frequently Asked Questions

What is the IUPAC name of [1-[2-(methylaminomethyl)prop-2-enyl]azepan-2-yl]methanol?
The IUPAC name of [1-[2-(methylaminomethyl)prop-2-enyl]azepan-2-yl]methanol (CID 103071368) is [1-[2-(methylaminomethyl)prop-2-enyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[2-(methylaminomethyl)prop-2-enyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[2-(methylaminomethyl)prop-2-enyl]azepan-2-yl]methanol is C=C(CNC)CN1CCCCCC1CO.
What is the InChIKey of [1-[2-(methylaminomethyl)prop-2-enyl]azepan-2-yl]methanol?
The InChIKey is KKDXKEJBJZNHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O/c1-11(8-13-2)9-14-7-5-3-4-6-12(14)10-15/h12-13,15H,1,3-10H2,2H3.
What are the key properties of [1-[2-(methylaminomethyl)prop-2-enyl]azepan-2-yl]methanol?
[1-[2-(methylaminomethyl)prop-2-enyl]azepan-2-yl]methanol has a molecular weight of 212.34 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(methylaminomethyl)prop-2-enyl]azepan-2-yl]methanol is sourced from PubChem (CID 103071368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).