2-(2,2-dimethylpyrrolidin-1-yl)-3-phenylbutan-1-amine

C16H26N2 — CID 63215713

IUPAC2-(2,2-dimethylpyrrolidin-1-yl)-3-phenylbutan-1-amine
SMILESCC(c1ccccc1)C(CN)N1CCCC1(C)C
InChIInChI=1S/C16H26N2/c1-13(14-8-5-4-6-9-14)15(12-17)18-11-7-10-16(18,2)3/h4-6,8-9,13,15H,7,10-12,17H2,1-3H3
InChIKeyJFCIMJNQNNDUBG-UHFFFAOYSA-N
MW246.40 g/mol
LogP2.99
Rot. Bonds4

About 2-(2,2-dimethylpyrrolidin-1-yl)-3-phenylbutan-1-amine

2-(2,2-dimethylpyrrolidin-1-yl)-3-phenylbutan-1-amine (PubChem CID 63215713) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 2-(2,2-dimethylpyrrolidin-1-yl)-3-phenylbutan-1-amine.

Molecular Properties

Compound Name2-(2,2-dimethylpyrrolidin-1-yl)-3-phenylbutan-1-amine
PubChem CID63215713
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name2-(2,2-dimethylpyrrolidin-1-yl)-3-phenylbutan-1-amine
SMILESCC(c1ccccc1)C(CN)N1CCCC1(C)C
InChIInChI=1S/C16H26N2/c1-13(14-8-5-4-6-9-14)15(12-17)18-11-7-10-16(18,2)3/h4-6,8-9,13,15H,7,10-12,17H2,1-3H3
InChIKeyJFCIMJNQNNDUBG-UHFFFAOYSA-N
XLogP2.99
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpyrrolidin-1-yl)-3-phenylbutan-1-amine?
The IUPAC name of 2-(2,2-dimethylpyrrolidin-1-yl)-3-phenylbutan-1-amine (CID 63215713) is 2-(2,2-dimethylpyrrolidin-1-yl)-3-phenylbutan-1-amine.
What is the SMILES notation for 2-(2,2-dimethylpyrrolidin-1-yl)-3-phenylbutan-1-amine?
The canonical SMILES for 2-(2,2-dimethylpyrrolidin-1-yl)-3-phenylbutan-1-amine is CC(c1ccccc1)C(CN)N1CCCC1(C)C.
What is the InChIKey of 2-(2,2-dimethylpyrrolidin-1-yl)-3-phenylbutan-1-amine?
The InChIKey is JFCIMJNQNNDUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-13(14-8-5-4-6-9-14)15(12-17)18-11-7-10-16(18,2)3/h4-6,8-9,13,15H,7,10-12,17H2,1-3H3.
What are the key properties of 2-(2,2-dimethylpyrrolidin-1-yl)-3-phenylbutan-1-amine?
2-(2,2-dimethylpyrrolidin-1-yl)-3-phenylbutan-1-amine has a molecular weight of 246.40 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpyrrolidin-1-yl)-3-phenylbutan-1-amine is sourced from PubChem (CID 63215713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).