1-(6-ethyl-1-azacyclohepta-2,3,5,7-tetraen-2-yl)propan-2-imine

C11H14N2 — CID 123986703

IUPAC1-(6-ethyl-1-azacyclohepta-2,3,5,7-tetraen-2-yl)propan-2-imine
SMILES[H]/N=C(\C)CC1=C=CC=C(CC)C=N1
InChIInChI=1S/C11H14N2/c1-3-10-5-4-6-11(13-8-10)7-9(2)12/h4-5,8,12H,3,7H2,1-2H3/b12-9+
InChIKeyIRKWXJAPFKXVEB-FMIVXFBMSA-N
MW174.25 g/mol
LogP2.88
Rot. Bonds3

About 1-(6-ethyl-1-azacyclohepta-2,3,5,7-tetraen-2-yl)propan-2-imine

1-(6-ethyl-1-azacyclohepta-2,3,5,7-tetraen-2-yl)propan-2-imine (PubChem CID 123986703) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 1-(6-ethyl-1-azacyclohepta-2,3,5,7-tetraen-2-yl)propan-2-imine.

Molecular Properties

Compound Name1-(6-ethyl-1-azacyclohepta-2,3,5,7-tetraen-2-yl)propan-2-imine
PubChem CID123986703
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name1-(6-ethyl-1-azacyclohepta-2,3,5,7-tetraen-2-yl)propan-2-imine
SMILES[H]/N=C(\C)CC1=C=CC=C(CC)C=N1
InChIInChI=1S/C11H14N2/c1-3-10-5-4-6-11(13-8-10)7-9(2)12/h4-5,8,12H,3,7H2,1-2H3/b12-9+
InChIKeyIRKWXJAPFKXVEB-FMIVXFBMSA-N
XLogP2.88
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Fluoro-1-(5-methyl-4-methylideneazepin-2-yl)butan-1-imine
CID 123400945
(3Z)-3-(methyliminomethyl)hexa-1,3-dien-2-amine
CID 60123978
7-Methylindol-6-imine
CID 69466877
1-[(2S)-2,3-dimethyl-3,6-dihydro-2H-azepin-5-yl]ethenamine
CID 69915408
(6Z)-6-[(2-methylpropylideneamino)methylidene]cyclohexa-2,4-dien-1-imine
CID 69924450
(6Z)-6-[1-(ethylideneamino)ethylidene]cyclohexa-2,4-dien-1-imine
CID 89712823
(8Z)-8-butylidene-6,7-didehydro-3H-benzo[b]azepin-9-imine
CID 91112646
N-[(1Z)-1-(2-methylidene-4H-azepin-3-ylidene)ethyl]propan-2-imine
CID 91235452
5,6,7-trimethyl-3H-azepine
CID 118650581
(Z)-3-N-[(Z)-2-methylbut-2-enylidene]hex-2-ene-1,3-diimine
CID 123358061
3-Ethenylhepta-3,5-diene-1,2-diimine
CID 123395606
1-(1-azoniacyclohepta-1,3,5,7-tetraen-4-yl)-N,3-dimethylbut-2-en-1-imine
CID 123527211

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethyl-1-azacyclohepta-2,3,5,7-tetraen-2-yl)propan-2-imine?
The IUPAC name of 1-(6-ethyl-1-azacyclohepta-2,3,5,7-tetraen-2-yl)propan-2-imine (CID 123986703) is 1-(6-ethyl-1-azacyclohepta-2,3,5,7-tetraen-2-yl)propan-2-imine.
What is the SMILES notation for 1-(6-ethyl-1-azacyclohepta-2,3,5,7-tetraen-2-yl)propan-2-imine?
The canonical SMILES for 1-(6-ethyl-1-azacyclohepta-2,3,5,7-tetraen-2-yl)propan-2-imine is [H]/N=C(\C)CC1=C=CC=C(CC)C=N1.
What is the InChIKey of 1-(6-ethyl-1-azacyclohepta-2,3,5,7-tetraen-2-yl)propan-2-imine?
The InChIKey is IRKWXJAPFKXVEB-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H14N2/c1-3-10-5-4-6-11(13-8-10)7-9(2)12/h4-5,8,12H,3,7H2,1-2H3/b12-9+.
What are the key properties of 1-(6-ethyl-1-azacyclohepta-2,3,5,7-tetraen-2-yl)propan-2-imine?
1-(6-ethyl-1-azacyclohepta-2,3,5,7-tetraen-2-yl)propan-2-imine has a molecular weight of 174.25 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethyl-1-azacyclohepta-2,3,5,7-tetraen-2-yl)propan-2-imine is sourced from PubChem (CID 123986703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).