2-methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-amine

C13H22N2O — CID 173252775

IUPAC2-methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-amine
SMILESCC1=C(N)CCC=C1OCCN1CCCC1
InChIInChI=1S/C13H22N2O/c1-11-12(14)5-4-6-13(11)16-10-9-15-7-2-3-8-15/h6H,2-5,7-10,14H2,1H3
InChIKeyQQODLIWNPHMQSS-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.01
Rot. Bonds4

About 2-methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-amine

2-methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-amine (PubChem CID 173252775) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name2-methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-amine
PubChem CID173252775
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name2-methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-amine
SMILESCC1=C(N)CCC=C1OCCN1CCCC1
InChIInChI=1S/C13H22N2O/c1-11-12(14)5-4-6-13(11)16-10-9-15-7-2-3-8-15/h6H,2-5,7-10,14H2,1H3
InChIKeyQQODLIWNPHMQSS-UHFFFAOYSA-N
XLogP2.01
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-amine?
The IUPAC name of 2-methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-amine (CID 173252775) is 2-methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 2-methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 2-methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-amine is CC1=C(N)CCC=C1OCCN1CCCC1.
What is the InChIKey of 2-methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-amine?
The InChIKey is QQODLIWNPHMQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-11-12(14)5-4-6-13(11)16-10-9-15-7-2-3-8-15/h6H,2-5,7-10,14H2,1H3.
What are the key properties of 2-methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-amine?
2-methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-amine has a molecular weight of 222.33 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 173252775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).