1-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]butan-1-amine

C16H26N2 — CID 83981847

IUPAC1-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]butan-1-amine
SMILESCCCC(N)C1CCN(c2cc(C)cc(C)c2)C1
InChIInChI=1S/C16H26N2/c1-4-5-16(17)14-6-7-18(11-14)15-9-12(2)8-13(3)10-15/h8-10,14,16H,4-7,11,17H2,1-3H3
InChIKeySRENKGIYQDWFKD-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.26
Rot. Bonds4

About 1-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]butan-1-amine

1-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]butan-1-amine (PubChem CID 83981847) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 1-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]butan-1-amine.

Molecular Properties

Compound Name1-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]butan-1-amine
PubChem CID83981847
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name1-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]butan-1-amine
SMILESCCCC(N)C1CCN(c2cc(C)cc(C)c2)C1
InChIInChI=1S/C16H26N2/c1-4-5-16(17)14-6-7-18(11-14)15-9-12(2)8-13(3)10-15/h8-10,14,16H,4-7,11,17H2,1-3H3
InChIKeySRENKGIYQDWFKD-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]butan-1-amine?
The IUPAC name of 1-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]butan-1-amine (CID 83981847) is 1-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]butan-1-amine.
What is the SMILES notation for 1-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]butan-1-amine?
The canonical SMILES for 1-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]butan-1-amine is CCCC(N)C1CCN(c2cc(C)cc(C)c2)C1.
What is the InChIKey of 1-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]butan-1-amine?
The InChIKey is SRENKGIYQDWFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-4-5-16(17)14-6-7-18(11-14)15-9-12(2)8-13(3)10-15/h8-10,14,16H,4-7,11,17H2,1-3H3.
What are the key properties of 1-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]butan-1-amine?
1-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]butan-1-amine has a molecular weight of 246.40 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]butan-1-amine is sourced from PubChem (CID 83981847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).