N-ethenyl-N-[(3E)-2-methylpenta-1,3-dien-3-yl]azetidin-3-amine

C11H18N2 — CID 145066813

IUPACN-ethenyl-N-[(3E)-2-methylpenta-1,3-dien-3-yl]azetidin-3-amine
SMILESC=CN(/C(=C/C)C(=C)C)C1CNC1
InChIInChI=1S/C11H18N2/c1-5-11(9(3)4)13(6-2)10-7-12-8-10/h5-6,10,12H,2-3,7-8H2,1,4H3/b11-5+
InChIKeyPQBCICMKJVYCDT-VZUCSPMQSA-N
MW178.28 g/mol
LogP1.88
Rot. Bonds4

About N-ethenyl-N-[(3E)-2-methylpenta-1,3-dien-3-yl]azetidin-3-amine

N-ethenyl-N-[(3E)-2-methylpenta-1,3-dien-3-yl]azetidin-3-amine (PubChem CID 145066813) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is N-ethenyl-N-[(3E)-2-methylpenta-1,3-dien-3-yl]azetidin-3-amine.

Molecular Properties

Compound NameN-ethenyl-N-[(3E)-2-methylpenta-1,3-dien-3-yl]azetidin-3-amine
PubChem CID145066813
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC NameN-ethenyl-N-[(3E)-2-methylpenta-1,3-dien-3-yl]azetidin-3-amine
SMILESC=CN(/C(=C/C)C(=C)C)C1CNC1
InChIInChI=1S/C11H18N2/c1-5-11(9(3)4)13(6-2)10-7-12-8-10/h5-6,10,12H,2-3,7-8H2,1,4H3/b11-5+
InChIKeyPQBCICMKJVYCDT-VZUCSPMQSA-N
XLogP1.88
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 51.88
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

(2E,3E)-1-(azetidin-3-yl)-2-ethylidene-3-(1-fluoroethylidene)pyrrole
CID 168939722
2-N-[(5E)-6-fluoro-2-[(Z)-prop-1-enyl]hepta-2,5-dienyl]-3-N-methyl-3-N-[(Z)-2-(methylideneamino)ethenyl]hepta-1,4,6-triene-2,3-diamine
CID 143346887
1-Methyl-2,3,4,9a-tetrahydro-1,4-benzodiazepin-8-amine
CID 67264034
N-(1,2-dihydropyridin-2-ylmethyl)-N-prop-2-enylprop-2-en-1-amine
CID 67865770
1-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]piperazine
CID 88910974
(1E,3Z)-5-methyl-2-piperazin-1-ylhexa-1,3,5-trien-1-amine
CID 88917398
(1Z,3E)-3-(azetidin-1-ylmethyl)-5-methylhexa-1,3,5-trien-1-amine
CID 88943306
(1Z,3Z)-2-methyl-5-N-propan-2-ylhexa-1,3,5-triene-1,5-diamine
CID 88963383
(3Z,5Z)-2-N-ethenyl-6-methylocta-3,5,7-triene-2,3-diamine
CID 88998046
N-[(5Z,6E)-3-[(2Z,4E)-2-amino-6-methylhepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine
CID 89085421
N-[(5Z,6E)-6-(aminomethylidene)-3-(2,6-dimethyl-1,2-dihydropyridin-4-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine
CID 89085423
N-[(5Z,6E)-6-(aminomethylidene)-3-(6-methyl-1,2-dihydropyridin-3-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]azetidin-3-amine
CID 89085431

Frequently Asked Questions

What is the IUPAC name of N-ethenyl-N-[(3E)-2-methylpenta-1,3-dien-3-yl]azetidin-3-amine?
The IUPAC name of N-ethenyl-N-[(3E)-2-methylpenta-1,3-dien-3-yl]azetidin-3-amine (CID 145066813) is N-ethenyl-N-[(3E)-2-methylpenta-1,3-dien-3-yl]azetidin-3-amine.
What is the SMILES notation for N-ethenyl-N-[(3E)-2-methylpenta-1,3-dien-3-yl]azetidin-3-amine?
The canonical SMILES for N-ethenyl-N-[(3E)-2-methylpenta-1,3-dien-3-yl]azetidin-3-amine is C=CN(/C(=C/C)C(=C)C)C1CNC1.
What is the InChIKey of N-ethenyl-N-[(3E)-2-methylpenta-1,3-dien-3-yl]azetidin-3-amine?
The InChIKey is PQBCICMKJVYCDT-VZUCSPMQSA-N. The full InChI is InChI=1S/C11H18N2/c1-5-11(9(3)4)13(6-2)10-7-12-8-10/h5-6,10,12H,2-3,7-8H2,1,4H3/b11-5+.
What are the key properties of N-ethenyl-N-[(3E)-2-methylpenta-1,3-dien-3-yl]azetidin-3-amine?
N-ethenyl-N-[(3E)-2-methylpenta-1,3-dien-3-yl]azetidin-3-amine has a molecular weight of 178.28 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethenyl-N-[(3E)-2-methylpenta-1,3-dien-3-yl]azetidin-3-amine is sourced from PubChem (CID 145066813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).