3-(3,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-methyl-2-methyliminopropan-1-amine

C14H22N2 — CID 138528564

IUPAC3-(3,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-methyl-2-methyliminopropan-1-amine
SMILESC/N=C(\CNC)CC1=CC(C)C=C(C)C=C1
InChIInChI=1S/C14H22N2/c1-11-5-6-13(8-12(2)7-11)9-14(16-4)10-15-3/h5-8,12,15H,9-10H2,1-4H3/b16-14-
InChIKeyGMFYLQCTYGMRRR-PEZBUJJGSA-N
MW218.34 g/mol
LogP2.75
Rot. Bonds4

About 3-(3,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-methyl-2-methyliminopropan-1-amine

3-(3,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-methyl-2-methyliminopropan-1-amine (PubChem CID 138528564) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 3-(3,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-methyl-2-methyliminopropan-1-amine.

Molecular Properties

Compound Name3-(3,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-methyl-2-methyliminopropan-1-amine
PubChem CID138528564
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name3-(3,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-methyl-2-methyliminopropan-1-amine
SMILESC/N=C(\CNC)CC1=CC(C)C=C(C)C=C1
InChIInChI=1S/C14H22N2/c1-11-5-6-13(8-12(2)7-11)9-14(16-4)10-15-3/h5-8,12,15H,9-10H2,1-4H3/b16-14-
InChIKeyGMFYLQCTYGMRRR-PEZBUJJGSA-N
XLogP2.75
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-methyl-2-methyliminopropan-1-amine?
The IUPAC name of 3-(3,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-methyl-2-methyliminopropan-1-amine (CID 138528564) is 3-(3,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-methyl-2-methyliminopropan-1-amine.
What is the SMILES notation for 3-(3,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-methyl-2-methyliminopropan-1-amine?
The canonical SMILES for 3-(3,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-methyl-2-methyliminopropan-1-amine is C/N=C(\CNC)CC1=CC(C)C=C(C)C=C1.
What is the InChIKey of 3-(3,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-methyl-2-methyliminopropan-1-amine?
The InChIKey is GMFYLQCTYGMRRR-PEZBUJJGSA-N. The full InChI is InChI=1S/C14H22N2/c1-11-5-6-13(8-12(2)7-11)9-14(16-4)10-15-3/h5-8,12,15H,9-10H2,1-4H3/b16-14-.
What are the key properties of 3-(3,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-methyl-2-methyliminopropan-1-amine?
3-(3,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-methyl-2-methyliminopropan-1-amine has a molecular weight of 218.34 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylcyclohepta-1,4,6-trien-1-yl)-N-methyl-2-methyliminopropan-1-amine is sourced from PubChem (CID 138528564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).