1-(5-methylcyclohepta-1,3,6-trien-1-yl)-N-propan-2-ylmethanimine

C12H17N — CID 146369105

IUPAC1-(5-methylcyclohepta-1,3,6-trien-1-yl)-N-propan-2-ylmethanimine
SMILESCC1C=CC=C(/C=N/C(C)C)C=C1
InChIInChI=1S/C12H17N/c1-10(2)13-9-12-6-4-5-11(3)7-8-12/h4-11H,1-3H3/b13-9+
InChIKeyRYHWYTJFENFXAB-UKTHLTGXSA-N
MW175.27 g/mol
LogP3.15
Rot. Bonds2

About 1-(5-methylcyclohepta-1,3,6-trien-1-yl)-N-propan-2-ylmethanimine

1-(5-methylcyclohepta-1,3,6-trien-1-yl)-N-propan-2-ylmethanimine (PubChem CID 146369105) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is 1-(5-methylcyclohepta-1,3,6-trien-1-yl)-N-propan-2-ylmethanimine.

Molecular Properties

Compound Name1-(5-methylcyclohepta-1,3,6-trien-1-yl)-N-propan-2-ylmethanimine
PubChem CID146369105
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name1-(5-methylcyclohepta-1,3,6-trien-1-yl)-N-propan-2-ylmethanimine
SMILESCC1C=CC=C(/C=N/C(C)C)C=C1
InChIInChI=1S/C12H17N/c1-10(2)13-9-12-6-4-5-11(3)7-8-12/h4-11H,1-3H3/b13-9+
InChIKeyRYHWYTJFENFXAB-UKTHLTGXSA-N
XLogP3.15
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(5-methylcyclohepta-1,3,6-trien-1-yl)-N-propan-2-ylmethanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylcyclohepta-1,3,6-trien-1-yl)-N-propan-2-ylmethanimine?
The IUPAC name of 1-(5-methylcyclohepta-1,3,6-trien-1-yl)-N-propan-2-ylmethanimine (CID 146369105) is 1-(5-methylcyclohepta-1,3,6-trien-1-yl)-N-propan-2-ylmethanimine.
What is the SMILES notation for 1-(5-methylcyclohepta-1,3,6-trien-1-yl)-N-propan-2-ylmethanimine?
The canonical SMILES for 1-(5-methylcyclohepta-1,3,6-trien-1-yl)-N-propan-2-ylmethanimine is CC1C=CC=C(/C=N/C(C)C)C=C1.
What is the InChIKey of 1-(5-methylcyclohepta-1,3,6-trien-1-yl)-N-propan-2-ylmethanimine?
The InChIKey is RYHWYTJFENFXAB-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H17N/c1-10(2)13-9-12-6-4-5-11(3)7-8-12/h4-11H,1-3H3/b13-9+.
What are the key properties of 1-(5-methylcyclohepta-1,3,6-trien-1-yl)-N-propan-2-ylmethanimine?
1-(5-methylcyclohepta-1,3,6-trien-1-yl)-N-propan-2-ylmethanimine has a molecular weight of 175.27 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylcyclohepta-1,3,6-trien-1-yl)-N-propan-2-ylmethanimine is sourced from PubChem (CID 146369105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).