N-ethyl-2-(oxan-4-ylmethylidene)butan-1-amine

C12H23NO — CID 79330203

IUPACN-ethyl-2-(oxan-4-ylmethylidene)butan-1-amine
SMILESCCNCC(=CC1CCOCC1)CC
InChIInChI=1S/C12H23NO/c1-3-11(10-13-4-2)9-12-5-7-14-8-6-12/h9,12-13H,3-8,10H2,1-2H3
InChIKeyYZLDZGHVIBANCS-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.36
Rot. Bonds5

About N-ethyl-2-(oxan-4-ylmethylidene)butan-1-amine

N-ethyl-2-(oxan-4-ylmethylidene)butan-1-amine (PubChem CID 79330203) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is N-ethyl-2-(oxan-4-ylmethylidene)butan-1-amine.

Molecular Properties

Compound NameN-ethyl-2-(oxan-4-ylmethylidene)butan-1-amine
PubChem CID79330203
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC NameN-ethyl-2-(oxan-4-ylmethylidene)butan-1-amine
SMILESCCNCC(=CC1CCOCC1)CC
InChIInChI=1S/C12H23NO/c1-3-11(10-13-4-2)9-12-5-7-14-8-6-12/h9,12-13H,3-8,10H2,1-2H3
InChIKeyYZLDZGHVIBANCS-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-ethyl-2-(oxan-4-ylmethylidene)butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(oxan-4-ylmethylidene)butan-1-amine?
The IUPAC name of N-ethyl-2-(oxan-4-ylmethylidene)butan-1-amine (CID 79330203) is N-ethyl-2-(oxan-4-ylmethylidene)butan-1-amine.
What is the SMILES notation for N-ethyl-2-(oxan-4-ylmethylidene)butan-1-amine?
The canonical SMILES for N-ethyl-2-(oxan-4-ylmethylidene)butan-1-amine is CCNCC(=CC1CCOCC1)CC.
What is the InChIKey of N-ethyl-2-(oxan-4-ylmethylidene)butan-1-amine?
The InChIKey is YZLDZGHVIBANCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-3-11(10-13-4-2)9-12-5-7-14-8-6-12/h9,12-13H,3-8,10H2,1-2H3.
What are the key properties of N-ethyl-2-(oxan-4-ylmethylidene)butan-1-amine?
N-ethyl-2-(oxan-4-ylmethylidene)butan-1-amine has a molecular weight of 197.32 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(oxan-4-ylmethylidene)butan-1-amine is sourced from PubChem (CID 79330203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).