3-(4-methylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-amine

C13H17N — CID 138737890

IUPAC3-(4-methylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-amine
SMILESCC1C=CC(C2=CCCC(N)=C2)=CC1
InChIInChI=1S/C13H17N/c1-10-5-7-11(8-6-10)12-3-2-4-13(14)9-12/h3,5,7-10H,2,4,6,14H2,1H3
InChIKeyUEHBIKOVVUPRKJ-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.07
Rot. Bonds1

About 3-(4-methylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-amine

3-(4-methylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-amine (PubChem CID 138737890) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 3-(4-methylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name3-(4-methylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-amine
PubChem CID138737890
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name3-(4-methylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-amine
SMILESCC1C=CC(C2=CCCC(N)=C2)=CC1
InChIInChI=1S/C13H17N/c1-10-5-7-11(8-6-10)12-3-2-4-13(14)9-12/h3,5,7-10H,2,4,6,14H2,1H3
InChIKeyUEHBIKOVVUPRKJ-UHFFFAOYSA-N
XLogP3.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-amine?
The IUPAC name of 3-(4-methylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-amine (CID 138737890) is 3-(4-methylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 3-(4-methylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 3-(4-methylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-amine is CC1C=CC(C2=CCCC(N)=C2)=CC1.
What is the InChIKey of 3-(4-methylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-amine?
The InChIKey is UEHBIKOVVUPRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-10-5-7-11(8-6-10)12-3-2-4-13(14)9-12/h3,5,7-10H,2,4,6,14H2,1H3.
What are the key properties of 3-(4-methylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-amine?
3-(4-methylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-amine has a molecular weight of 187.29 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 138737890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).