1-cyclohexa-1,4-dien-1-yl-N-methylpropan-2-amine

C10H17N — CID 57487843

IUPAC1-cyclohexa-1,4-dien-1-yl-N-methylpropan-2-amine
SMILESCNC(C)CC1=CCC=CC1
InChIInChI=1S/C10H17N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-4,7,9,11H,5-6,8H2,1-2H3
InChIKeyDIMNLUIMZVXIKS-UHFFFAOYSA-N
MW151.25 g/mol
LogP2.26
Rot. Bonds3

About 1-cyclohexa-1,4-dien-1-yl-N-methylpropan-2-amine

1-cyclohexa-1,4-dien-1-yl-N-methylpropan-2-amine (PubChem CID 57487843) has the molecular formula C10H17N and a molecular weight of 151.25 g/mol. Its IUPAC name is 1-cyclohexa-1,4-dien-1-yl-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-cyclohexa-1,4-dien-1-yl-N-methylpropan-2-amine
PubChem CID57487843
Molecular FormulaC10H17N
Molecular Weight151.25 g/mol
Exact Mass151.14
IUPAC Name1-cyclohexa-1,4-dien-1-yl-N-methylpropan-2-amine
SMILESCNC(C)CC1=CCC=CC1
InChIInChI=1S/C10H17N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-4,7,9,11H,5-6,8H2,1-2H3
InChIKeyDIMNLUIMZVXIKS-UHFFFAOYSA-N
XLogP2.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.25
LogP ≤ 52.26
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 1-cyclohexa-1,4-dien-1-yl-N-methylpropan-2-amine?
The IUPAC name of 1-cyclohexa-1,4-dien-1-yl-N-methylpropan-2-amine (CID 57487843) is 1-cyclohexa-1,4-dien-1-yl-N-methylpropan-2-amine.
What is the SMILES notation for 1-cyclohexa-1,4-dien-1-yl-N-methylpropan-2-amine?
The canonical SMILES for 1-cyclohexa-1,4-dien-1-yl-N-methylpropan-2-amine is CNC(C)CC1=CCC=CC1.
What is the InChIKey of 1-cyclohexa-1,4-dien-1-yl-N-methylpropan-2-amine?
The InChIKey is DIMNLUIMZVXIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-4,7,9,11H,5-6,8H2,1-2H3.
What are the key properties of 1-cyclohexa-1,4-dien-1-yl-N-methylpropan-2-amine?
1-cyclohexa-1,4-dien-1-yl-N-methylpropan-2-amine has a molecular weight of 151.25 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,4-dien-1-yl-N-methylpropan-2-amine is sourced from PubChem (CID 57487843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).