1-(5-ethenylcyclohepta-1,4,6-trien-1-yl)-N,N-diethylprop-2-yn-1-amine

C16H21N — CID 123173245

IUPAC1-(5-ethenylcyclohepta-1,4,6-trien-1-yl)-N,N-diethylprop-2-yn-1-amine
SMILESC#CC(C1=CCC=C(C=C)C=C1)N(CC)CC
InChIInChI=1S/C16H21N/c1-5-14-10-9-11-15(13-12-14)16(6-2)17(7-3)8-4/h2,5,10-13,16H,1,7-9H2,3-4H3
InChIKeyFXJMMSKSDCFNLF-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.33
Rot. Bonds5

About 1-(5-ethenylcyclohepta-1,4,6-trien-1-yl)-N,N-diethylprop-2-yn-1-amine

1-(5-ethenylcyclohepta-1,4,6-trien-1-yl)-N,N-diethylprop-2-yn-1-amine (PubChem CID 123173245) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-(5-ethenylcyclohepta-1,4,6-trien-1-yl)-N,N-diethylprop-2-yn-1-amine.

Molecular Properties

Compound Name1-(5-ethenylcyclohepta-1,4,6-trien-1-yl)-N,N-diethylprop-2-yn-1-amine
PubChem CID123173245
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name1-(5-ethenylcyclohepta-1,4,6-trien-1-yl)-N,N-diethylprop-2-yn-1-amine
SMILESC#CC(C1=CCC=C(C=C)C=C1)N(CC)CC
InChIInChI=1S/C16H21N/c1-5-14-10-9-11-15(13-12-14)16(6-2)17(7-3)8-4/h2,5,10-13,16H,1,7-9H2,3-4H3
InChIKeyFXJMMSKSDCFNLF-UHFFFAOYSA-N
XLogP3.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E,6E,7Z)-N-ethyl-6-ethylidene-N-(2-fluoroethyl)deca-1,3,7-trien-5-amine
CID 164546262
6-methylidene-N,N-di(propan-2-yl)cyclohexa-2,4-dien-1-amine
CID 67879855
N,N-diethyl-6-methylidenecyclohexa-2,4-dien-1-amine
CID 69005155
4-cyclohexa-1,5-dien-1-yl-N,N-diethylcyclohexa-2,4-dien-1-amine
CID 69079902
(E,4Z)-N,N-diethyl-4-ethylidenehept-5-en-3-amine
CID 88180734
1-cyclohexa-1,5-dien-1-yl-N-methyl-N-prop-2-ynylpropan-2-amine
CID 88974837
N,N-diethyl-4-methylcyclohexa-2,4-dien-1-amine
CID 89169929
(4E)-N-ethyl-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-yn-3-amine
CID 89370104
(2E,3Z)-2-ethylidene-3-prop-2-enylidene-N,N-bis(prop-2-ynyl)cyclopentan-1-amine
CID 126547278
N-methyl-N-(4-methylpent-1-yn-3-yl)cyclohexa-2,4-dien-1-amine
CID 129152454
(E)-2-ethynyl-N-methyl-N-propan-2-ylhex-2-en-1-amine
CID 130206537
1-cyclohepta-1,6-dien-3-yn-1-yl-N-ethyl-N-methylpropan-2-amine
CID 130216959

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethenylcyclohepta-1,4,6-trien-1-yl)-N,N-diethylprop-2-yn-1-amine?
The IUPAC name of 1-(5-ethenylcyclohepta-1,4,6-trien-1-yl)-N,N-diethylprop-2-yn-1-amine (CID 123173245) is 1-(5-ethenylcyclohepta-1,4,6-trien-1-yl)-N,N-diethylprop-2-yn-1-amine.
What is the SMILES notation for 1-(5-ethenylcyclohepta-1,4,6-trien-1-yl)-N,N-diethylprop-2-yn-1-amine?
The canonical SMILES for 1-(5-ethenylcyclohepta-1,4,6-trien-1-yl)-N,N-diethylprop-2-yn-1-amine is C#CC(C1=CCC=C(C=C)C=C1)N(CC)CC.
What is the InChIKey of 1-(5-ethenylcyclohepta-1,4,6-trien-1-yl)-N,N-diethylprop-2-yn-1-amine?
The InChIKey is FXJMMSKSDCFNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c1-5-14-10-9-11-15(13-12-14)16(6-2)17(7-3)8-4/h2,5,10-13,16H,1,7-9H2,3-4H3.
What are the key properties of 1-(5-ethenylcyclohepta-1,4,6-trien-1-yl)-N,N-diethylprop-2-yn-1-amine?
1-(5-ethenylcyclohepta-1,4,6-trien-1-yl)-N,N-diethylprop-2-yn-1-amine has a molecular weight of 227.35 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethenylcyclohepta-1,4,6-trien-1-yl)-N,N-diethylprop-2-yn-1-amine is sourced from PubChem (CID 123173245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).