1-(3-buta-1,3-dien-2-yl-4,5-dihydro-1H-azepin-2-yl)-N-methylprop-2-en-1-imine

C14H18N2 — CID 156744172

IUPAC1-(3-buta-1,3-dien-2-yl-4,5-dihydro-1H-azepin-2-yl)-N-methylprop-2-en-1-imine
SMILESC=CC(=C)C1=C(/C(C=C)=N/C)NC=CCC1
InChIInChI=1S/C14H18N2/c1-5-11(3)12-9-7-8-10-16-14(12)13(6-2)15-4/h5-6,8,10,16H,1-3,7,9H2,4H3/b15-13+
InChIKeyKYIYTPSGODGGGC-FYWRMAATSA-N
MW214.31 g/mol
LogP3.14
Rot. Bonds4

About 1-(3-buta-1,3-dien-2-yl-4,5-dihydro-1H-azepin-2-yl)-N-methylprop-2-en-1-imine

1-(3-buta-1,3-dien-2-yl-4,5-dihydro-1H-azepin-2-yl)-N-methylprop-2-en-1-imine (PubChem CID 156744172) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 1-(3-buta-1,3-dien-2-yl-4,5-dihydro-1H-azepin-2-yl)-N-methylprop-2-en-1-imine.

Molecular Properties

Compound Name1-(3-buta-1,3-dien-2-yl-4,5-dihydro-1H-azepin-2-yl)-N-methylprop-2-en-1-imine
PubChem CID156744172
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name1-(3-buta-1,3-dien-2-yl-4,5-dihydro-1H-azepin-2-yl)-N-methylprop-2-en-1-imine
SMILESC=CC(=C)C1=C(/C(C=C)=N/C)NC=CCC1
InChIInChI=1S/C14H18N2/c1-5-11(3)12-9-7-8-10-16-14(12)13(6-2)15-4/h5-6,8,10,16H,1-3,7,9H2,4H3/b15-13+
InChIKeyKYIYTPSGODGGGC-FYWRMAATSA-N
XLogP3.14
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-Methyl-7-(methylimino)-1,3,5-cycloheptatrien-1-amine
CID 939724
N,4-dimethyl-10-methyliminoundeca-2,4,6,8-tetraen-2-amine
CID 53962751
[6-(Ethylamino)-4-propylhepta-3,5-dien-2-ylidene]-methylazanium
CID 59120193
1H-cyclohepta[b]pyrazine
CID 68550528
(Z)-2-ethenylimino-N,4-dimethyloct-3-en-3-amine
CID 89363365
1-(1-ethenyl-3-methyl-4,5-dihydroazepin-2-yl)-N-methylethanimine
CID 91472922
7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-azepine
CID 123690321
N,3-dimethyl-7-propan-2-ylimino-4-prop-1-en-2-ylcyclohepta-1,3,5-trien-1-amine
CID 123740090
N-[(5,7-dimethyl-1-azacyclohepta-1,3,4,6-tetraen-2-yl)methyl]ethanamine
CID 129045664
(4E)-4-(2-ethenyliminopropylidene)-N-methylcyclohexa-1,5-dien-1-amine
CID 129169872
(1E,3Z)-2-[C,N-bis[(Z)-prop-1-enyl]carbonimidoyl]hexa-1,3,5-trien-1-amine
CID 129191557
N,2,5-trimethyl-4-(propan-2-ylideneamino)cyclohepta-2,4,6-trien-1-amine
CID 130374676

Frequently Asked Questions

What is the IUPAC name of 1-(3-buta-1,3-dien-2-yl-4,5-dihydro-1H-azepin-2-yl)-N-methylprop-2-en-1-imine?
The IUPAC name of 1-(3-buta-1,3-dien-2-yl-4,5-dihydro-1H-azepin-2-yl)-N-methylprop-2-en-1-imine (CID 156744172) is 1-(3-buta-1,3-dien-2-yl-4,5-dihydro-1H-azepin-2-yl)-N-methylprop-2-en-1-imine.
What is the SMILES notation for 1-(3-buta-1,3-dien-2-yl-4,5-dihydro-1H-azepin-2-yl)-N-methylprop-2-en-1-imine?
The canonical SMILES for 1-(3-buta-1,3-dien-2-yl-4,5-dihydro-1H-azepin-2-yl)-N-methylprop-2-en-1-imine is C=CC(=C)C1=C(/C(C=C)=N/C)NC=CCC1.
What is the InChIKey of 1-(3-buta-1,3-dien-2-yl-4,5-dihydro-1H-azepin-2-yl)-N-methylprop-2-en-1-imine?
The InChIKey is KYIYTPSGODGGGC-FYWRMAATSA-N. The full InChI is InChI=1S/C14H18N2/c1-5-11(3)12-9-7-8-10-16-14(12)13(6-2)15-4/h5-6,8,10,16H,1-3,7,9H2,4H3/b15-13+.
What are the key properties of 1-(3-buta-1,3-dien-2-yl-4,5-dihydro-1H-azepin-2-yl)-N-methylprop-2-en-1-imine?
1-(3-buta-1,3-dien-2-yl-4,5-dihydro-1H-azepin-2-yl)-N-methylprop-2-en-1-imine has a molecular weight of 214.31 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-buta-1,3-dien-2-yl-4,5-dihydro-1H-azepin-2-yl)-N-methylprop-2-en-1-imine is sourced from PubChem (CID 156744172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).