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

C11H22N2O — CID 103071371

IUPAC[1-[2-(aminomethyl)prop-2-enyl]azepan-2-yl]methanol
SMILESC=C(CN)CN1CCCCCC1CO
InChIInChI=1S/C11H22N2O/c1-10(7-12)8-13-6-4-2-3-5-11(13)9-14/h11,14H,1-9,12H2
InChIKeyMGTXWASMWXCMNW-UHFFFAOYSA-N
MW198.31 g/mol
LogP0.74
Rot. Bonds4

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

[1-[2-(aminomethyl)prop-2-enyl]azepan-2-yl]methanol (PubChem CID 103071371) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is [1-[2-(aminomethyl)prop-2-enyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[2-(aminomethyl)prop-2-enyl]azepan-2-yl]methanol
PubChem CID103071371
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name[1-[2-(aminomethyl)prop-2-enyl]azepan-2-yl]methanol
SMILESC=C(CN)CN1CCCCCC1CO
InChIInChI=1S/C11H22N2O/c1-10(7-12)8-13-6-4-2-3-5-11(13)9-14/h11,14H,1-9,12H2
InChIKeyMGTXWASMWXCMNW-UHFFFAOYSA-N
XLogP0.74
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(aminomethyl)prop-2-enyl]azepan-2-yl]methanol?
The IUPAC name of [1-[2-(aminomethyl)prop-2-enyl]azepan-2-yl]methanol (CID 103071371) is [1-[2-(aminomethyl)prop-2-enyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[2-(aminomethyl)prop-2-enyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[2-(aminomethyl)prop-2-enyl]azepan-2-yl]methanol is C=C(CN)CN1CCCCCC1CO.
What is the InChIKey of [1-[2-(aminomethyl)prop-2-enyl]azepan-2-yl]methanol?
The InChIKey is MGTXWASMWXCMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-10(7-12)8-13-6-4-2-3-5-11(13)9-14/h11,14H,1-9,12H2.
What are the key properties of [1-[2-(aminomethyl)prop-2-enyl]azepan-2-yl]methanol?
[1-[2-(aminomethyl)prop-2-enyl]azepan-2-yl]methanol has a molecular weight of 198.31 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(aminomethyl)prop-2-enyl]azepan-2-yl]methanol is sourced from PubChem (CID 103071371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).