4-ethyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-amine

C13H22N2 — CID 135170250

IUPAC4-ethyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-amine
SMILESCCC1=C(CN2CCCC2)C=C(N)CC1
InChIInChI=1S/C13H22N2/c1-2-11-5-6-13(14)9-12(11)10-15-7-3-4-8-15/h9H,2-8,10,14H2,1H3
InChIKeyUDAPXJGTZKCITJ-UHFFFAOYSA-N
MW206.33 g/mol
LogP2.43
Rot. Bonds3

About 4-ethyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-amine

4-ethyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-amine (PubChem CID 135170250) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 4-ethyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4-ethyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-amine
PubChem CID135170250
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name4-ethyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-amine
SMILESCCC1=C(CN2CCCC2)C=C(N)CC1
InChIInChI=1S/C13H22N2/c1-2-11-5-6-13(14)9-12(11)10-15-7-3-4-8-15/h9H,2-8,10,14H2,1H3
InChIKeyUDAPXJGTZKCITJ-UHFFFAOYSA-N
XLogP2.43
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-amine?
The IUPAC name of 4-ethyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-amine (CID 135170250) is 4-ethyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4-ethyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4-ethyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-amine is CCC1=C(CN2CCCC2)C=C(N)CC1.
What is the InChIKey of 4-ethyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-amine?
The InChIKey is UDAPXJGTZKCITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2/c1-2-11-5-6-13(14)9-12(11)10-15-7-3-4-8-15/h9H,2-8,10,14H2,1H3.
What are the key properties of 4-ethyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-amine?
4-ethyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-amine has a molecular weight of 206.33 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 135170250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).