3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-amine

C11H17N — CID 70410702

IUPAC3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-amine
SMILESCC1=CCC(C)(C=CCN)C=C1
InChIInChI=1S/C11H17N/c1-10-4-7-11(2,8-5-10)6-3-9-12/h3-7H,8-9,12H2,1-2H3
InChIKeyRNWQIQFIYXEESF-UHFFFAOYSA-N
MW163.26 g/mol
LogP2.41
Rot. Bonds2

About 3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-amine

3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-amine (PubChem CID 70410702) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-amine
PubChem CID70410702
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-amine
SMILESCC1=CCC(C)(C=CCN)C=C1
InChIInChI=1S/C11H17N/c1-10-4-7-11(2,8-5-10)6-3-9-12/h3-7H,8-9,12H2,1-2H3
InChIKeyRNWQIQFIYXEESF-UHFFFAOYSA-N
XLogP2.41
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 52.41
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-(1,4-dimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-amine?
The IUPAC name of 3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-amine (CID 70410702) is 3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-amine.
What is the SMILES notation for 3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-amine?
The canonical SMILES for 3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-amine is CC1=CCC(C)(C=CCN)C=C1.
What is the InChIKey of 3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-amine?
The InChIKey is RNWQIQFIYXEESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N/c1-10-4-7-11(2,8-5-10)6-3-9-12/h3-7H,8-9,12H2,1-2H3.
What are the key properties of 3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-amine?
3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-amine has a molecular weight of 163.26 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-amine is sourced from PubChem (CID 70410702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).