1-(3,5-dimethylphenyl)-3-methyl-N-propylbut-2-en-1-amine

C16H25N — CID 105004562

IUPAC1-(3,5-dimethylphenyl)-3-methyl-N-propylbut-2-en-1-amine
SMILESCCCNC(C=C(C)C)c1cc(C)cc(C)c1
InChIInChI=1S/C16H25N/c1-6-7-17-16(8-12(2)3)15-10-13(4)9-14(5)11-15/h8-11,16-17H,6-7H2,1-5H3
InChIKeyWDVSTWDAZBQZPU-UHFFFAOYSA-N
MW231.38 g/mol
LogP4.31
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-3-methyl-N-propylbut-2-en-1-amine

1-(3,5-dimethylphenyl)-3-methyl-N-propylbut-2-en-1-amine (PubChem CID 105004562) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-methyl-N-propylbut-2-en-1-amine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-methyl-N-propylbut-2-en-1-amine
PubChem CID105004562
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name1-(3,5-dimethylphenyl)-3-methyl-N-propylbut-2-en-1-amine
SMILESCCCNC(C=C(C)C)c1cc(C)cc(C)c1
InChIInChI=1S/C16H25N/c1-6-7-17-16(8-12(2)3)15-10-13(4)9-14(5)11-15/h8-11,16-17H,6-7H2,1-5H3
InChIKeyWDVSTWDAZBQZPU-UHFFFAOYSA-N
XLogP4.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-methyl-N-propylbut-2-en-1-amine?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-methyl-N-propylbut-2-en-1-amine (CID 105004562) is 1-(3,5-dimethylphenyl)-3-methyl-N-propylbut-2-en-1-amine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-methyl-N-propylbut-2-en-1-amine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-methyl-N-propylbut-2-en-1-amine is CCCNC(C=C(C)C)c1cc(C)cc(C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-methyl-N-propylbut-2-en-1-amine?
The InChIKey is WDVSTWDAZBQZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N/c1-6-7-17-16(8-12(2)3)15-10-13(4)9-14(5)11-15/h8-11,16-17H,6-7H2,1-5H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3-methyl-N-propylbut-2-en-1-amine?
1-(3,5-dimethylphenyl)-3-methyl-N-propylbut-2-en-1-amine has a molecular weight of 231.38 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-methyl-N-propylbut-2-en-1-amine is sourced from PubChem (CID 105004562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).