1-[[4-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]methyl]-N,N-dimethylpyrrolidin-3-amine

C15H27N3 — CID 70920211

IUPAC1-[[4-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)C1CCN(CC2C=CC(CCN)=CC2)C1
InChIInChI=1S/C15H27N3/c1-17(2)15-8-10-18(12-15)11-14-5-3-13(4-6-14)7-9-16/h3-5,14-15H,6-12,16H2,1-2H3
InChIKeyBWOHRYQMXBWSKK-UHFFFAOYSA-N
MW249.40 g/mol
LogP1.47
Rot. Bonds5

About 1-[[4-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]methyl]-N,N-dimethylpyrrolidin-3-amine

1-[[4-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]methyl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 70920211) has the molecular formula C15H27N3 and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-[[4-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]methyl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[[4-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
PubChem CID70920211
Molecular FormulaC15H27N3
Molecular Weight249.40 g/mol
Exact Mass249.22
IUPAC Name1-[[4-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)C1CCN(CC2C=CC(CCN)=CC2)C1
InChIInChI=1S/C15H27N3/c1-17(2)15-8-10-18(12-15)11-14-5-3-13(4-6-14)7-9-16/h3-5,14-15H,6-12,16H2,1-2H3
InChIKeyBWOHRYQMXBWSKK-UHFFFAOYSA-N
XLogP1.47
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]methyl]-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of 1-[[4-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]methyl]-N,N-dimethylpyrrolidin-3-amine (CID 70920211) is 1-[[4-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]methyl]-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[[4-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]methyl]-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for 1-[[4-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]methyl]-N,N-dimethylpyrrolidin-3-amine is CN(C)C1CCN(CC2C=CC(CCN)=CC2)C1.
What is the InChIKey of 1-[[4-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]methyl]-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is BWOHRYQMXBWSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3/c1-17(2)15-8-10-18(12-15)11-14-5-3-13(4-6-14)7-9-16/h3-5,14-15H,6-12,16H2,1-2H3.
What are the key properties of 1-[[4-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]methyl]-N,N-dimethylpyrrolidin-3-amine?
1-[[4-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]methyl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 249.40 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-aminoethyl)cyclohexa-2,4-dien-1-yl]methyl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 70920211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).