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

C14H27NO — CID 80684179

IUPAC3-methyl-1-(2-methyloxan-2-yl)-N-propylbut-3-en-1-amine
SMILESC=C(C)CC(NCCC)C1(C)CCCCO1
InChIInChI=1S/C14H27NO/c1-5-9-15-13(11-12(2)3)14(4)8-6-7-10-16-14/h13,15H,2,5-11H2,1,3-4H3
InChIKeyTWJNMHHKKIQDBW-UHFFFAOYSA-N
MW225.38 g/mol
LogP3.28
Rot. Bonds6

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

3-methyl-1-(2-methyloxan-2-yl)-N-propylbut-3-en-1-amine (PubChem CID 80684179) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is 3-methyl-1-(2-methyloxan-2-yl)-N-propylbut-3-en-1-amine.

Molecular Properties

Compound Name3-methyl-1-(2-methyloxan-2-yl)-N-propylbut-3-en-1-amine
PubChem CID80684179
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name3-methyl-1-(2-methyloxan-2-yl)-N-propylbut-3-en-1-amine
SMILESC=C(C)CC(NCCC)C1(C)CCCCO1
InChIInChI=1S/C14H27NO/c1-5-9-15-13(11-12(2)3)14(4)8-6-7-10-16-14/h13,15H,2,5-11H2,1,3-4H3
InChIKeyTWJNMHHKKIQDBW-UHFFFAOYSA-N
XLogP3.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.28
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-(2-methyloxan-2-yl)-N-propylbut-3-en-1-amine?
The IUPAC name of 3-methyl-1-(2-methyloxan-2-yl)-N-propylbut-3-en-1-amine (CID 80684179) is 3-methyl-1-(2-methyloxan-2-yl)-N-propylbut-3-en-1-amine.
What is the SMILES notation for 3-methyl-1-(2-methyloxan-2-yl)-N-propylbut-3-en-1-amine?
The canonical SMILES for 3-methyl-1-(2-methyloxan-2-yl)-N-propylbut-3-en-1-amine is C=C(C)CC(NCCC)C1(C)CCCCO1.
What is the InChIKey of 3-methyl-1-(2-methyloxan-2-yl)-N-propylbut-3-en-1-amine?
The InChIKey is TWJNMHHKKIQDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO/c1-5-9-15-13(11-12(2)3)14(4)8-6-7-10-16-14/h13,15H,2,5-11H2,1,3-4H3.
What are the key properties of 3-methyl-1-(2-methyloxan-2-yl)-N-propylbut-3-en-1-amine?
3-methyl-1-(2-methyloxan-2-yl)-N-propylbut-3-en-1-amine has a molecular weight of 225.38 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methyloxan-2-yl)-N-propylbut-3-en-1-amine is sourced from PubChem (CID 80684179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).