ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylazetidin-3-amine

C13H24N2 — CID 142322995

IUPACethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylazetidin-3-amine
SMILESC=C(/C=C\C=C/C)N1CC(C)(N)C1.CC
InChIInChI=1S/C11H18N2.C2H6/c1-4-5-6-7-10(2)13-8-11(3,12)9-13;1-2/h4-7H,2,8-9,12H2,1,3H3;1-2H3/b5-4-,7-6-;
InChIKeyZWFJXQVVCQPRGQ-CYSANHHKSA-N
MW208.35 g/mol
LogP2.69
Rot. Bonds3

About ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylazetidin-3-amine

ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylazetidin-3-amine (PubChem CID 142322995) has the molecular formula C13H24N2 and a molecular weight of 208.35 g/mol. Its IUPAC name is ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylazetidin-3-amine.

Molecular Properties

Compound Nameethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylazetidin-3-amine
PubChem CID142322995
Molecular FormulaC13H24N2
Molecular Weight208.35 g/mol
Exact Mass208.19
IUPAC Nameethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylazetidin-3-amine
SMILESC=C(/C=C\C=C/C)N1CC(C)(N)C1.CC
InChIInChI=1S/C11H18N2.C2H6/c1-4-5-6-7-10(2)13-8-11(3,12)9-13;1-2/h4-7H,2,8-9,12H2,1,3H3;1-2H3/b5-4-,7-6-;
InChIKeyZWFJXQVVCQPRGQ-CYSANHHKSA-N
XLogP2.69
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-methylpiperazine
CID 142829570
1-hepta-1,3,5-trien-2-ylpiperazine
CID 90763085
2-methylhepta-1,3,5-triene
CID 54571604
1-(3-hydroxy-3-methylpyrrolidin-1-yl)hexa-2,4-dien-1-one
CID 103745642
ethane;(3Z,5Z)-2-methylidenehepta-3,5-dienoic acid
CID 176938784
ethane;methane;(2Z,4Z)-6-methylideneocta-2,4-diene
CID 143380166
ethane;(2Z,4Z)-hexa-2,4-diene
CID 90738434
(3Z,5Z)-2-isocyanatohepta-1,3,5-triene
CID 135173533
(3Z,5Z)-N'-methyl-2-methylidenehepta-3,5-dienimidamide
CID 145063877
(4Z,6Z)-2-(4,4-difluoropiperidin-1-yl)-3-methylideneocta-4,6-dienenitrile
CID 143883909
4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methylpiperidine
CID 89363927
1-(3-hydroxy-3-propylazetidin-1-yl)hexa-2,4-dien-1-one
CID 77104103

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylazetidin-3-amine?
The IUPAC name of ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylazetidin-3-amine (CID 142322995) is ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylazetidin-3-amine.
What is the SMILES notation for ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylazetidin-3-amine?
The canonical SMILES for ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylazetidin-3-amine is C=C(/C=C\C=C/C)N1CC(C)(N)C1.CC.
What is the InChIKey of ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylazetidin-3-amine?
The InChIKey is ZWFJXQVVCQPRGQ-CYSANHHKSA-N. The full InChI is InChI=1S/C11H18N2.C2H6/c1-4-5-6-7-10(2)13-8-11(3,12)9-13;1-2/h4-7H,2,8-9,12H2,1,3H3;1-2H3/b5-4-,7-6-;.
What are the key properties of ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylazetidin-3-amine?
ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylazetidin-3-amine has a molecular weight of 208.35 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylazetidin-3-amine is sourced from PubChem (CID 142322995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).