3-methyl-1-(oxolan-2-yl)-N-propylbut-3-en-2-amine

C12H23NO — CID 79189624

IUPAC3-methyl-1-(oxolan-2-yl)-N-propylbut-3-en-2-amine
SMILESC=C(C)C(CC1CCCO1)NCCC
InChIInChI=1S/C12H23NO/c1-4-7-13-12(10(2)3)9-11-6-5-8-14-11/h11-13H,2,4-9H2,1,3H3
InChIKeyPWBOCQHXXUPBTI-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.50
Rot. Bonds6

About 3-methyl-1-(oxolan-2-yl)-N-propylbut-3-en-2-amine

3-methyl-1-(oxolan-2-yl)-N-propylbut-3-en-2-amine (PubChem CID 79189624) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 3-methyl-1-(oxolan-2-yl)-N-propylbut-3-en-2-amine.

Molecular Properties

Compound Name3-methyl-1-(oxolan-2-yl)-N-propylbut-3-en-2-amine
PubChem CID79189624
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name3-methyl-1-(oxolan-2-yl)-N-propylbut-3-en-2-amine
SMILESC=C(C)C(CC1CCCO1)NCCC
InChIInChI=1S/C12H23NO/c1-4-7-13-12(10(2)3)9-11-6-5-8-14-11/h11-13H,2,4-9H2,1,3H3
InChIKeyPWBOCQHXXUPBTI-UHFFFAOYSA-N
XLogP2.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-methyl-1-(oxolan-2-yl)-N-propylbut-3-en-2-amine?
The IUPAC name of 3-methyl-1-(oxolan-2-yl)-N-propylbut-3-en-2-amine (CID 79189624) is 3-methyl-1-(oxolan-2-yl)-N-propylbut-3-en-2-amine.
What is the SMILES notation for 3-methyl-1-(oxolan-2-yl)-N-propylbut-3-en-2-amine?
The canonical SMILES for 3-methyl-1-(oxolan-2-yl)-N-propylbut-3-en-2-amine is C=C(C)C(CC1CCCO1)NCCC.
What is the InChIKey of 3-methyl-1-(oxolan-2-yl)-N-propylbut-3-en-2-amine?
The InChIKey is PWBOCQHXXUPBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-4-7-13-12(10(2)3)9-11-6-5-8-14-11/h11-13H,2,4-9H2,1,3H3.
What are the key properties of 3-methyl-1-(oxolan-2-yl)-N-propylbut-3-en-2-amine?
3-methyl-1-(oxolan-2-yl)-N-propylbut-3-en-2-amine has a molecular weight of 197.32 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(oxolan-2-yl)-N-propylbut-3-en-2-amine is sourced from PubChem (CID 79189624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).