N,2-dimethyl-2-(oxan-4-ylmethyl)but-3-en-1-amine

C12H23NO — CID 102640580

IUPACN,2-dimethyl-2-(oxan-4-ylmethyl)but-3-en-1-amine
SMILESC=CC(C)(CNC)CC1CCOCC1
InChIInChI=1S/C12H23NO/c1-4-12(2,10-13-3)9-11-5-7-14-8-6-11/h4,11,13H,1,5-10H2,2-3H3
InChIKeyMWZXDNLCBHUEEC-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.21
Rot. Bonds5

About N,2-dimethyl-2-(oxan-4-ylmethyl)but-3-en-1-amine

N,2-dimethyl-2-(oxan-4-ylmethyl)but-3-en-1-amine (PubChem CID 102640580) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is N,2-dimethyl-2-(oxan-4-ylmethyl)but-3-en-1-amine.

Molecular Properties

Compound NameN,2-dimethyl-2-(oxan-4-ylmethyl)but-3-en-1-amine
PubChem CID102640580
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC NameN,2-dimethyl-2-(oxan-4-ylmethyl)but-3-en-1-amine
SMILESC=CC(C)(CNC)CC1CCOCC1
InChIInChI=1S/C12H23NO/c1-4-12(2,10-13-3)9-11-5-7-14-8-6-11/h4,11,13H,1,5-10H2,2-3H3
InChIKeyMWZXDNLCBHUEEC-UHFFFAOYSA-N
XLogP2.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
3-(2-Pent-4-enoxyethyl)piperidine
CID 53409505
N,2,2-trimethyl-3-(oxan-4-yl)propan-1-amine
CID 62726131
N-methyl-1-(oxan-4-yl)but-3-en-1-amine
CID 65334438
(3S)-3-(2-pent-4-enoxyethyl)piperidine
CID 86320710
(3R)-3-(2-pent-4-enoxyethyl)piperidine
CID 86320712
2-Methyl-2-(oxan-4-ylmethyl)but-3-en-1-amine
CID 102640402
2-ethenyl-6-methoxy-N,2-dimethylhexan-1-amine
CID 102640614
N-ethyl-2-methyl-2-(oxan-4-ylmethyl)but-3-en-1-amine
CID 102640746
2-ethenyl-N-ethyl-6-methoxy-2-methylhexan-1-amine
CID 102640778
2-methyl-2-(oxan-4-ylmethyl)-N-propylbut-3-en-1-amine
CID 102640911
2-ethenyl-6-methoxy-2-methyl-N-propylhexan-1-amine
CID 102640943

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-2-(oxan-4-ylmethyl)but-3-en-1-amine?
The IUPAC name of N,2-dimethyl-2-(oxan-4-ylmethyl)but-3-en-1-amine (CID 102640580) is N,2-dimethyl-2-(oxan-4-ylmethyl)but-3-en-1-amine.
What is the SMILES notation for N,2-dimethyl-2-(oxan-4-ylmethyl)but-3-en-1-amine?
The canonical SMILES for N,2-dimethyl-2-(oxan-4-ylmethyl)but-3-en-1-amine is C=CC(C)(CNC)CC1CCOCC1.
What is the InChIKey of N,2-dimethyl-2-(oxan-4-ylmethyl)but-3-en-1-amine?
The InChIKey is MWZXDNLCBHUEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-4-12(2,10-13-3)9-11-5-7-14-8-6-11/h4,11,13H,1,5-10H2,2-3H3.
What are the key properties of N,2-dimethyl-2-(oxan-4-ylmethyl)but-3-en-1-amine?
N,2-dimethyl-2-(oxan-4-ylmethyl)but-3-en-1-amine has a molecular weight of 197.32 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-2-(oxan-4-ylmethyl)but-3-en-1-amine is sourced from PubChem (CID 102640580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).