ethane;N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxetan-3-amine

C13H23NO — CID 176939659

IUPACethane;N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxetan-3-amine
SMILESC=C(C)/C(=C\C=C/C)NC1COC1.CC
InChIInChI=1S/C11H17NO.C2H6/c1-4-5-6-11(9(2)3)12-10-7-13-8-10;1-2/h4-6,10,12H,2,7-8H2,1,3H3;1-2H3/b5-4-,11-6+;
InChIKeyWUUPVFCDYDDKPE-CMTDRSDRSA-N
MW209.33 g/mol
LogP3.04
Rot. Bonds4

About ethane;N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxetan-3-amine

ethane;N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxetan-3-amine (PubChem CID 176939659) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is ethane;N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxetan-3-amine.

Molecular Properties

Compound Nameethane;N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxetan-3-amine
PubChem CID176939659
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Nameethane;N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxetan-3-amine
SMILESC=C(C)/C(=C\C=C/C)NC1COC1.CC
InChIInChI=1S/C11H17NO.C2H6/c1-4-5-6-11(9(2)3)12-10-7-13-8-10;1-2/h4-6,10,12H,2,7-8H2,1,3H3;1-2H3/b5-4-,11-6+;
InChIKeyWUUPVFCDYDDKPE-CMTDRSDRSA-N
XLogP3.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxetan-3-amine with MolForge

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

Launch Full Analysis

Related Compounds

(3E,5Z)-2-methyl-N-(methylideneamino)hepta-1,3,5-trien-3-amine
CID 88960569
ethane;2-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]acetonitrile;propane
CID 176939648
ethane;3-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]propanenitrile
CID 176939643
N-(4,4-dimethylpent-1-en-2-yl)oxetan-3-amine
CID 129086308
(3E,5Z)-3-chloro-2-methylhepta-1,3,5-triene;ethane
CID 145128135
(2E,4Z)-N-methyl-2-prop-1-en-2-ylhexa-2,4-dien-1-amine
CID 142839677
(4E,6Z)-4-fluoro-2-methyl-3-methylideneocta-1,4,6-triene
CID 144513621
N-[2-(2-methylprop-2-enoxy)ethyl]oxetan-3-amine
CID 114465933
N-(3-methylbut-2-enyl)oxetan-3-amine
CID 107900082
2-chloro-3,6-dimethyl-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]aniline
CID 155017012
ethane;(4E,6Z)-4-methylocta-1,4,6-triene
CID 142893307
ethane;N-ethyloxetan-3-amine
CID 156737426

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxetan-3-amine?
The IUPAC name of ethane;N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxetan-3-amine (CID 176939659) is ethane;N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxetan-3-amine.
What is the SMILES notation for ethane;N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxetan-3-amine?
The canonical SMILES for ethane;N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxetan-3-amine is C=C(C)/C(=C\C=C/C)NC1COC1.CC.
What is the InChIKey of ethane;N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxetan-3-amine?
The InChIKey is WUUPVFCDYDDKPE-CMTDRSDRSA-N. The full InChI is InChI=1S/C11H17NO.C2H6/c1-4-5-6-11(9(2)3)12-10-7-13-8-10;1-2/h4-6,10,12H,2,7-8H2,1,3H3;1-2H3/b5-4-,11-6+;.
What are the key properties of ethane;N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxetan-3-amine?
ethane;N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxetan-3-amine has a molecular weight of 209.33 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxetan-3-amine is sourced from PubChem (CID 176939659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).