3-ethyl-N-methyl-7-[2-(1-methylcyclopropyl)prop-2-enyl]cyclohepta-1,3,6-trien-1-amine

C17H25N — CID 144560051

IUPAC3-ethyl-N-methyl-7-[2-(1-methylcyclopropyl)prop-2-enyl]cyclohepta-1,3,6-trien-1-amine
SMILESC=C(CC1=CCC=C(CC)C=C1NC)C1(C)CC1
InChIInChI=1S/C17H25N/c1-5-14-7-6-8-15(16(12-14)18-4)11-13(2)17(3)9-10-17/h7-8,12,18H,2,5-6,9-11H2,1,3-4H3
InChIKeyDHLJKZTYWZGBBF-UHFFFAOYSA-N
MW243.39 g/mol
LogP4.50
Rot. Bonds5

About 3-ethyl-N-methyl-7-[2-(1-methylcyclopropyl)prop-2-enyl]cyclohepta-1,3,6-trien-1-amine

3-ethyl-N-methyl-7-[2-(1-methylcyclopropyl)prop-2-enyl]cyclohepta-1,3,6-trien-1-amine (PubChem CID 144560051) has the molecular formula C17H25N and a molecular weight of 243.39 g/mol. Its IUPAC name is 3-ethyl-N-methyl-7-[2-(1-methylcyclopropyl)prop-2-enyl]cyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound Name3-ethyl-N-methyl-7-[2-(1-methylcyclopropyl)prop-2-enyl]cyclohepta-1,3,6-trien-1-amine
PubChem CID144560051
Molecular FormulaC17H25N
Molecular Weight243.39 g/mol
Exact Mass243.20
IUPAC Name3-ethyl-N-methyl-7-[2-(1-methylcyclopropyl)prop-2-enyl]cyclohepta-1,3,6-trien-1-amine
SMILESC=C(CC1=CCC=C(CC)C=C1NC)C1(C)CC1
InChIInChI=1S/C17H25N/c1-5-14-7-6-8-15(16(12-14)18-4)11-13(2)17(3)9-10-17/h7-8,12,18H,2,5-6,9-11H2,1,3-4H3
InChIKeyDHLJKZTYWZGBBF-UHFFFAOYSA-N
XLogP4.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-methyl-7-[2-(1-methylcyclopropyl)prop-2-enyl]cyclohepta-1,3,6-trien-1-amine?
The IUPAC name of 3-ethyl-N-methyl-7-[2-(1-methylcyclopropyl)prop-2-enyl]cyclohepta-1,3,6-trien-1-amine (CID 144560051) is 3-ethyl-N-methyl-7-[2-(1-methylcyclopropyl)prop-2-enyl]cyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for 3-ethyl-N-methyl-7-[2-(1-methylcyclopropyl)prop-2-enyl]cyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for 3-ethyl-N-methyl-7-[2-(1-methylcyclopropyl)prop-2-enyl]cyclohepta-1,3,6-trien-1-amine is C=C(CC1=CCC=C(CC)C=C1NC)C1(C)CC1.
What is the InChIKey of 3-ethyl-N-methyl-7-[2-(1-methylcyclopropyl)prop-2-enyl]cyclohepta-1,3,6-trien-1-amine?
The InChIKey is DHLJKZTYWZGBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N/c1-5-14-7-6-8-15(16(12-14)18-4)11-13(2)17(3)9-10-17/h7-8,12,18H,2,5-6,9-11H2,1,3-4H3.
What are the key properties of 3-ethyl-N-methyl-7-[2-(1-methylcyclopropyl)prop-2-enyl]cyclohepta-1,3,6-trien-1-amine?
3-ethyl-N-methyl-7-[2-(1-methylcyclopropyl)prop-2-enyl]cyclohepta-1,3,6-trien-1-amine has a molecular weight of 243.39 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-methyl-7-[2-(1-methylcyclopropyl)prop-2-enyl]cyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 144560051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).