[1-[2-[(propan-2-ylamino)methyl]prop-2-enyl]azepan-2-yl]methanol

C14H28N2O — CID 103071369

IUPAC[1-[2-[(propan-2-ylamino)methyl]prop-2-enyl]azepan-2-yl]methanol
SMILESC=C(CNC(C)C)CN1CCCCCC1CO
InChIInChI=1S/C14H28N2O/c1-12(2)15-9-13(3)10-16-8-6-4-5-7-14(16)11-17/h12,14-15,17H,3-11H2,1-2H3
InChIKeyMTDUSCVWXGTSME-UHFFFAOYSA-N
MW240.39 g/mol
LogP1.78
Rot. Bonds6

About [1-[2-[(propan-2-ylamino)methyl]prop-2-enyl]azepan-2-yl]methanol

[1-[2-[(propan-2-ylamino)methyl]prop-2-enyl]azepan-2-yl]methanol (PubChem CID 103071369) has the molecular formula C14H28N2O and a molecular weight of 240.39 g/mol. Its IUPAC name is [1-[2-[(propan-2-ylamino)methyl]prop-2-enyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[2-[(propan-2-ylamino)methyl]prop-2-enyl]azepan-2-yl]methanol
PubChem CID103071369
Molecular FormulaC14H28N2O
Molecular Weight240.39 g/mol
Exact Mass240.22
IUPAC Name[1-[2-[(propan-2-ylamino)methyl]prop-2-enyl]azepan-2-yl]methanol
SMILESC=C(CNC(C)C)CN1CCCCCC1CO
InChIInChI=1S/C14H28N2O/c1-12(2)15-9-13(3)10-16-8-6-4-5-7-14(16)11-17/h12,14-15,17H,3-11H2,1-2H3
InChIKeyMTDUSCVWXGTSME-UHFFFAOYSA-N
XLogP1.78
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-[2-[(propan-2-ylamino)methyl]prop-2-enyl]azepan-2-yl]methanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(propan-2-ylamino)methyl]prop-2-enyl]azepan-2-yl]methanol?
The IUPAC name of [1-[2-[(propan-2-ylamino)methyl]prop-2-enyl]azepan-2-yl]methanol (CID 103071369) is [1-[2-[(propan-2-ylamino)methyl]prop-2-enyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[2-[(propan-2-ylamino)methyl]prop-2-enyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[2-[(propan-2-ylamino)methyl]prop-2-enyl]azepan-2-yl]methanol is C=C(CNC(C)C)CN1CCCCCC1CO.
What is the InChIKey of [1-[2-[(propan-2-ylamino)methyl]prop-2-enyl]azepan-2-yl]methanol?
The InChIKey is MTDUSCVWXGTSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O/c1-12(2)15-9-13(3)10-16-8-6-4-5-7-14(16)11-17/h12,14-15,17H,3-11H2,1-2H3.
What are the key properties of [1-[2-[(propan-2-ylamino)methyl]prop-2-enyl]azepan-2-yl]methanol?
[1-[2-[(propan-2-ylamino)methyl]prop-2-enyl]azepan-2-yl]methanol has a molecular weight of 240.39 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(propan-2-ylamino)methyl]prop-2-enyl]azepan-2-yl]methanol is sourced from PubChem (CID 103071369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).