3-(2,3-dimethylcyclohexa-2,5-dien-1-yl)-N,N-dimethylpropan-1-amine

C13H23N — CID 21436136

IUPAC3-(2,3-dimethylcyclohexa-2,5-dien-1-yl)-N,N-dimethylpropan-1-amine
SMILESCC1=C(C)C(CCCN(C)C)C=CC1
InChIInChI=1S/C13H23N/c1-11-7-5-8-13(12(11)2)9-6-10-14(3)4/h5,8,13H,6-7,9-10H2,1-4H3
InChIKeyHIJVZLULTSUVLD-UHFFFAOYSA-N
MW193.33 g/mol
LogP3.24
Rot. Bonds4

About 3-(2,3-dimethylcyclohexa-2,5-dien-1-yl)-N,N-dimethylpropan-1-amine

3-(2,3-dimethylcyclohexa-2,5-dien-1-yl)-N,N-dimethylpropan-1-amine (PubChem CID 21436136) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is 3-(2,3-dimethylcyclohexa-2,5-dien-1-yl)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(2,3-dimethylcyclohexa-2,5-dien-1-yl)-N,N-dimethylpropan-1-amine
PubChem CID21436136
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name3-(2,3-dimethylcyclohexa-2,5-dien-1-yl)-N,N-dimethylpropan-1-amine
SMILESCC1=C(C)C(CCCN(C)C)C=CC1
InChIInChI=1S/C13H23N/c1-11-7-5-8-13(12(11)2)9-6-10-14(3)4/h5,8,13H,6-7,9-10H2,1-4H3
InChIKeyHIJVZLULTSUVLD-UHFFFAOYSA-N
XLogP3.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 53.24
H-Bond Donors ≤ 50
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-(2,3-dimethylcyclohexa-2,5-dien-1-yl)-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-(2,3-dimethylcyclohexa-2,5-dien-1-yl)-N,N-dimethylpropan-1-amine (CID 21436136) is 3-(2,3-dimethylcyclohexa-2,5-dien-1-yl)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-(2,3-dimethylcyclohexa-2,5-dien-1-yl)-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-(2,3-dimethylcyclohexa-2,5-dien-1-yl)-N,N-dimethylpropan-1-amine is CC1=C(C)C(CCCN(C)C)C=CC1.
What is the InChIKey of 3-(2,3-dimethylcyclohexa-2,5-dien-1-yl)-N,N-dimethylpropan-1-amine?
The InChIKey is HIJVZLULTSUVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N/c1-11-7-5-8-13(12(11)2)9-6-10-14(3)4/h5,8,13H,6-7,9-10H2,1-4H3.
What are the key properties of 3-(2,3-dimethylcyclohexa-2,5-dien-1-yl)-N,N-dimethylpropan-1-amine?
3-(2,3-dimethylcyclohexa-2,5-dien-1-yl)-N,N-dimethylpropan-1-amine has a molecular weight of 193.33 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylcyclohexa-2,5-dien-1-yl)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 21436136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).