1-(3,4-dimethylphenyl)-3-methyl-N-propylbut-3-en-1-amine

C16H25N — CID 105004182

IUPAC1-(3,4-dimethylphenyl)-3-methyl-N-propylbut-3-en-1-amine
SMILESC=C(C)CC(NCCC)c1ccc(C)c(C)c1
InChIInChI=1S/C16H25N/c1-6-9-17-16(10-12(2)3)15-8-7-13(4)14(5)11-15/h7-8,11,16-17H,2,6,9-10H2,1,3-5H3
InChIKeyYRVQSPJYSQKBQK-UHFFFAOYSA-N
MW231.38 g/mol
LogP4.31
Rot. Bonds6

About 1-(3,4-dimethylphenyl)-3-methyl-N-propylbut-3-en-1-amine

1-(3,4-dimethylphenyl)-3-methyl-N-propylbut-3-en-1-amine (PubChem CID 105004182) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-methyl-N-propylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-methyl-N-propylbut-3-en-1-amine
PubChem CID105004182
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name1-(3,4-dimethylphenyl)-3-methyl-N-propylbut-3-en-1-amine
SMILESC=C(C)CC(NCCC)c1ccc(C)c(C)c1
InChIInChI=1S/C16H25N/c1-6-9-17-16(10-12(2)3)15-8-7-13(4)14(5)11-15/h7-8,11,16-17H,2,6,9-10H2,1,3-5H3
InChIKeyYRVQSPJYSQKBQK-UHFFFAOYSA-N
XLogP4.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
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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Related Compounds

3-(3,4-dimethylphenyl)-3-(propylamino)propanamide
CID 65235384
methyl 3-(3,4-dimethylphenyl)-3-(propylamino)propanoate
CID 65235819
1-(4-butoxyphenyl)-3-methyl-N-propylbut-3-en-1-amine
CID 105163105
3-methyl-N-propyl-1-[3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 79178039
1-(3,4-dimethylphenyl)-4-methyl-N-propylpentan-1-amine
CID 43493981
3-methyl-N-propyl-1-thiophen-3-ylbut-3-en-1-amine
CID 79179129
3-methyl-1-(5-methylfuran-2-yl)-N-propylbut-3-en-1-amine
CID 105004178
1-(2,5-dibromophenyl)-3-methyl-N-propylbut-3-en-1-amine
CID 105003992
1-(3-chloro-4,5-dimethoxyphenyl)-3-methyl-N-propylbut-3-en-1-amine
CID 79179774
N-[1-(3,4-dimethylphenyl)-2-phenoxyethyl]propan-1-amine
CID 63416441
1-(3,4-dimethylphenyl)-4-methoxy-N-propylpentan-1-amine
CID 105140268
N-[1-(3,4-dimethylphenyl)-2-propylsulfonylethyl]propan-1-amine
CID 64646093

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-methyl-N-propylbut-3-en-1-amine?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-methyl-N-propylbut-3-en-1-amine (CID 105004182) is 1-(3,4-dimethylphenyl)-3-methyl-N-propylbut-3-en-1-amine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-methyl-N-propylbut-3-en-1-amine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-methyl-N-propylbut-3-en-1-amine is C=C(C)CC(NCCC)c1ccc(C)c(C)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-methyl-N-propylbut-3-en-1-amine?
The InChIKey is YRVQSPJYSQKBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N/c1-6-9-17-16(10-12(2)3)15-8-7-13(4)14(5)11-15/h7-8,11,16-17H,2,6,9-10H2,1,3-5H3.
What are the key properties of 1-(3,4-dimethylphenyl)-3-methyl-N-propylbut-3-en-1-amine?
1-(3,4-dimethylphenyl)-3-methyl-N-propylbut-3-en-1-amine has a molecular weight of 231.38 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-methyl-N-propylbut-3-en-1-amine is sourced from PubChem (CID 105004182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).