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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Related Compounds

(2E,4E,6Z,8E)-7-tert-butyl-9-(cyclohexen-1-yl)-3-methylnona-2,4,6,8-tetraen-1-amine
CID 121373966
(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)hepta-2,4,6-trien-1-amine
CID 121374018
(2E,4Z,6E)-5-tert-butyl-7-(2-methylcyclohexen-1-yl)hepta-2,4,6-trien-1-amine
CID 121373938
(2E,4E,6Z,8E)-7-tert-butyl-3-methyl-9-(2-methylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CID 121373973
(2Z,4E,6Z,8E)-3,7-ditert-butyl-9-(cyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CID 121373974
(2E,4Z,6E)-5-tert-butyl-7-(cyclohexen-1-yl)hepta-2,4,6-trien-1-amine
CID 121373983
1-Methylphenylmethylamine
CID 20261165
(R)-(+)-1-Methylbenzylamine
CID 56924128
(s)-1-Methylbenzylamine
CID 66996847
1-Cyclohexa-1,5-dien-1-ylethanamine
CID 91106318
(Z)-6,6-dimethylhept-3-en-2-amine
CID 163658649
(2Z,4Z,6Z,8Z,10Z)-10-methyl-12-methylidenecyclododeca-2,4,6,8,10-pentaen-1-amine
CID 163665755

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).