2-methyl-2-(oxan-4-ylmethyl)-N-propylbut-3-en-1-amine

C14H27NO — CID 102640911

IUPAC2-methyl-2-(oxan-4-ylmethyl)-N-propylbut-3-en-1-amine
SMILESC=CC(C)(CNCCC)CC1CCOCC1
InChIInChI=1S/C14H27NO/c1-4-8-15-12-14(3,5-2)11-13-6-9-16-10-7-13/h5,13,15H,2,4,6-12H2,1,3H3
InChIKeyATGBAVZMTGZLBA-UHFFFAOYSA-N
MW225.38 g/mol
LogP2.99
Rot. Bonds7

About 2-methyl-2-(oxan-4-ylmethyl)-N-propylbut-3-en-1-amine

2-methyl-2-(oxan-4-ylmethyl)-N-propylbut-3-en-1-amine (PubChem CID 102640911) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is 2-methyl-2-(oxan-4-ylmethyl)-N-propylbut-3-en-1-amine.

Molecular Properties

Compound Name2-methyl-2-(oxan-4-ylmethyl)-N-propylbut-3-en-1-amine
PubChem CID102640911
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name2-methyl-2-(oxan-4-ylmethyl)-N-propylbut-3-en-1-amine
SMILESC=CC(C)(CNCCC)CC1CCOCC1
InChIInChI=1S/C14H27NO/c1-4-8-15-12-14(3,5-2)11-13-6-9-16-10-7-13/h5,13,15H,2,4,6-12H2,1,3H3
InChIKeyATGBAVZMTGZLBA-UHFFFAOYSA-N
XLogP2.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N-[2-(2,2,5,5-tetramethyloxan-4-yl)ethyl]but-3-en-1-amine
CID 146647486
2,2-dimethyl-N-(oxan-4-ylmethyl)but-3-en-1-amine
CID 169557764
3-[2-(4-Pentenyloxy)ethyl]piperidine hydrochloride
CID 53409504
3-(2-Pent-4-enoxyethyl)piperidine
CID 53409505
N-ethyl-2,2-dimethyl-3-(oxan-4-yl)propan-1-amine
CID 62723927
2,2-dimethyl-3-(oxan-4-yl)-N-propylpropan-1-amine
CID 62724738
2,2-dimethyl-N-(2-methylpropyl)-3-(oxan-4-yl)propan-1-amine
CID 62724955
3-(2-But-3-enoxyethyl)piperidine
CID 64313816
N-methyl-1-(oxan-4-yl)but-3-en-1-amine
CID 65334438
N-ethyl-1-(oxan-4-yl)but-3-en-1-amine
CID 65334551
1-(oxan-4-yl)-N-propylbut-3-en-1-amine
CID 65334664
(3S)-3-(2-pent-4-enoxyethyl)piperidine
CID 86320710

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(oxan-4-ylmethyl)-N-propylbut-3-en-1-amine?
The IUPAC name of 2-methyl-2-(oxan-4-ylmethyl)-N-propylbut-3-en-1-amine (CID 102640911) is 2-methyl-2-(oxan-4-ylmethyl)-N-propylbut-3-en-1-amine.
What is the SMILES notation for 2-methyl-2-(oxan-4-ylmethyl)-N-propylbut-3-en-1-amine?
The canonical SMILES for 2-methyl-2-(oxan-4-ylmethyl)-N-propylbut-3-en-1-amine is C=CC(C)(CNCCC)CC1CCOCC1.
What is the InChIKey of 2-methyl-2-(oxan-4-ylmethyl)-N-propylbut-3-en-1-amine?
The InChIKey is ATGBAVZMTGZLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO/c1-4-8-15-12-14(3,5-2)11-13-6-9-16-10-7-13/h5,13,15H,2,4,6-12H2,1,3H3.
What are the key properties of 2-methyl-2-(oxan-4-ylmethyl)-N-propylbut-3-en-1-amine?
2-methyl-2-(oxan-4-ylmethyl)-N-propylbut-3-en-1-amine has a molecular weight of 225.38 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(oxan-4-ylmethyl)-N-propylbut-3-en-1-amine is sourced from PubChem (CID 102640911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).