2-(1,4-oxazepan-4-ylmethyl)-N-propylprop-2-en-1-amine

C12H24N2O — CID 103070419

IUPAC2-(1,4-oxazepan-4-ylmethyl)-N-propylprop-2-en-1-amine
SMILESC=C(CNCCC)CN1CCCOCC1
InChIInChI=1S/C12H24N2O/c1-3-5-13-10-12(2)11-14-6-4-8-15-9-7-14/h13H,2-11H2,1H3
InChIKeyHCVVERJGKAIOMW-UHFFFAOYSA-N
MW212.34 g/mol
LogP1.26
Rot. Bonds6

About 2-(1,4-oxazepan-4-ylmethyl)-N-propylprop-2-en-1-amine

2-(1,4-oxazepan-4-ylmethyl)-N-propylprop-2-en-1-amine (PubChem CID 103070419) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is 2-(1,4-oxazepan-4-ylmethyl)-N-propylprop-2-en-1-amine.

Molecular Properties

Compound Name2-(1,4-oxazepan-4-ylmethyl)-N-propylprop-2-en-1-amine
PubChem CID103070419
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name2-(1,4-oxazepan-4-ylmethyl)-N-propylprop-2-en-1-amine
SMILESC=C(CNCCC)CN1CCCOCC1
InChIInChI=1S/C12H24N2O/c1-3-5-13-10-12(2)11-14-6-4-8-15-9-7-14/h13H,2-11H2,1H3
InChIKeyHCVVERJGKAIOMW-UHFFFAOYSA-N
XLogP1.26
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(morpholin-4-ylmethyl)-N-propan-2-ylprop-2-en-1-amine
CID 103068808
4-methyl-1-[2-(propylaminomethyl)prop-2-enyl]piperidin-4-ol
CID 103071087
2-[(3,3-dimethylpiperidin-1-yl)methyl]-N-propylprop-2-en-1-amine
CID 103070736
2-[(4-methylsulfanylazepan-1-yl)methyl]-N-propylprop-2-en-1-amine
CID 114237800
2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-propylprop-2-en-1-amine
CID 103068847
1-[2-(propylaminomethyl)prop-2-enyl]pyrrolidin-3-ol
CID 103070392
2-[[3-(methoxymethyl)piperidin-1-yl]methyl]-N-propylprop-2-en-1-amine
CID 106588399
2-[(3,5-dimethylpiperidin-1-yl)methyl]-N-propylprop-2-en-1-amine
CID 103068925
N-methyl-1-[2-(propylaminomethyl)prop-2-enyl]piperidine-3-carboxamide
CID 103197898
3-[2-(propylaminomethyl)prop-2-enyl]-1,3-oxazolidin-2-one
CID 103071851
N-propyl-2-[(3-propylpyrrolidin-1-yl)methyl]prop-2-en-1-amine
CID 103071251
[1-[2-(propylaminomethyl)prop-2-enyl]pyrrolidin-2-yl]methanol
CID 103069579

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-oxazepan-4-ylmethyl)-N-propylprop-2-en-1-amine?
The IUPAC name of 2-(1,4-oxazepan-4-ylmethyl)-N-propylprop-2-en-1-amine (CID 103070419) is 2-(1,4-oxazepan-4-ylmethyl)-N-propylprop-2-en-1-amine.
What is the SMILES notation for 2-(1,4-oxazepan-4-ylmethyl)-N-propylprop-2-en-1-amine?
The canonical SMILES for 2-(1,4-oxazepan-4-ylmethyl)-N-propylprop-2-en-1-amine is C=C(CNCCC)CN1CCCOCC1.
What is the InChIKey of 2-(1,4-oxazepan-4-ylmethyl)-N-propylprop-2-en-1-amine?
The InChIKey is HCVVERJGKAIOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O/c1-3-5-13-10-12(2)11-14-6-4-8-15-9-7-14/h13H,2-11H2,1H3.
What are the key properties of 2-(1,4-oxazepan-4-ylmethyl)-N-propylprop-2-en-1-amine?
2-(1,4-oxazepan-4-ylmethyl)-N-propylprop-2-en-1-amine has a molecular weight of 212.34 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-oxazepan-4-ylmethyl)-N-propylprop-2-en-1-amine is sourced from PubChem (CID 103070419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).