5-ethenyl-N-propan-2-ylcyclohepta-1,4,6-trien-1-amine

C12H17N — CID 144649841

IUPAC5-ethenyl-N-propan-2-ylcyclohepta-1,4,6-trien-1-amine
SMILESC=CC1=CCC=C(NC(C)C)C=C1
InChIInChI=1S/C12H17N/c1-4-11-6-5-7-12(9-8-11)13-10(2)3/h4,6-10,13H,1,5H2,2-3H3
InChIKeyQPAWENNBHXKINB-UHFFFAOYSA-N
MW175.27 g/mol
LogP2.94
Rot. Bonds3

About 5-ethenyl-N-propan-2-ylcyclohepta-1,4,6-trien-1-amine

5-ethenyl-N-propan-2-ylcyclohepta-1,4,6-trien-1-amine (PubChem CID 144649841) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is 5-ethenyl-N-propan-2-ylcyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound Name5-ethenyl-N-propan-2-ylcyclohepta-1,4,6-trien-1-amine
PubChem CID144649841
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name5-ethenyl-N-propan-2-ylcyclohepta-1,4,6-trien-1-amine
SMILESC=CC1=CCC=C(NC(C)C)C=C1
InChIInChI=1S/C12H17N/c1-4-11-6-5-7-12(9-8-11)13-10(2)3/h4,6-10,13H,1,5H2,2-3H3
InChIKeyQPAWENNBHXKINB-UHFFFAOYSA-N
XLogP2.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-N-propan-2-ylcyclohepta-1,4,6-trien-1-amine?
The IUPAC name of 5-ethenyl-N-propan-2-ylcyclohepta-1,4,6-trien-1-amine (CID 144649841) is 5-ethenyl-N-propan-2-ylcyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for 5-ethenyl-N-propan-2-ylcyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for 5-ethenyl-N-propan-2-ylcyclohepta-1,4,6-trien-1-amine is C=CC1=CCC=C(NC(C)C)C=C1.
What is the InChIKey of 5-ethenyl-N-propan-2-ylcyclohepta-1,4,6-trien-1-amine?
The InChIKey is QPAWENNBHXKINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-4-11-6-5-7-12(9-8-11)13-10(2)3/h4,6-10,13H,1,5H2,2-3H3.
What are the key properties of 5-ethenyl-N-propan-2-ylcyclohepta-1,4,6-trien-1-amine?
5-ethenyl-N-propan-2-ylcyclohepta-1,4,6-trien-1-amine has a molecular weight of 175.27 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-N-propan-2-ylcyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 144649841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).