1-(3-chloro-4,5-dimethoxyphenyl)-3-methyl-N-propylbut-2-en-1-amine

C16H24ClNO2 — CID 79189524

IUPAC1-(3-chloro-4,5-dimethoxyphenyl)-3-methyl-N-propylbut-2-en-1-amine
SMILESCCCNC(C=C(C)C)c1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C16H24ClNO2/c1-6-7-18-14(8-11(2)3)12-9-13(17)16(20-5)15(10-12)19-4/h8-10,14,18H,6-7H2,1-5H3
InChIKeyWRBUQZSXOGPTNQ-UHFFFAOYSA-N
MW297.83 g/mol
LogP4.36
Rot. Bonds7

About 1-(3-chloro-4,5-dimethoxyphenyl)-3-methyl-N-propylbut-2-en-1-amine

1-(3-chloro-4,5-dimethoxyphenyl)-3-methyl-N-propylbut-2-en-1-amine (PubChem CID 79189524) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is 1-(3-chloro-4,5-dimethoxyphenyl)-3-methyl-N-propylbut-2-en-1-amine.

Molecular Properties

Compound Name1-(3-chloro-4,5-dimethoxyphenyl)-3-methyl-N-propylbut-2-en-1-amine
PubChem CID79189524
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC Name1-(3-chloro-4,5-dimethoxyphenyl)-3-methyl-N-propylbut-2-en-1-amine
SMILESCCCNC(C=C(C)C)c1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C16H24ClNO2/c1-6-7-18-14(8-11(2)3)12-9-13(17)16(20-5)15(10-12)19-4/h8-10,14,18H,6-7H2,1-5H3
InChIKeyWRBUQZSXOGPTNQ-UHFFFAOYSA-N
XLogP4.36
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4,5-dimethoxyphenyl)-3-methyl-N-propylbut-3-en-1-amine
CID 79179774
1-(3-chloro-4,5-dimethoxyphenyl)-N-propylbut-3-en-1-amine
CID 61380659
1-(3-chloro-4,5-dimethoxyphenyl)-N-propylhexan-1-amine
CID 63417042
1-(3,5-dimethylphenyl)-3-methyl-N-propylbut-2-en-1-amine
CID 105004562
1-(3-chloro-4,5-dimethoxyphenyl)-N-ethylpropan-1-amine
CID 60956072
1-(3-chloro-4,5-dimethoxyphenyl)-N-ethylhexan-1-amine
CID 62601956
2-methyl-N-propyl-1-(3,4,5-trimethoxyphenyl)propan-1-amine
CID 114978465
1-(3-chloro-4,5-dimethoxyphenyl)but-3-en-1-ol
CID 61380155
1-(5-chlorofuran-2-yl)-3-methyl-N-propylbut-2-en-1-amine
CID 106692487
1-(3-chloro-4,5-dimethoxyphenyl)-3-ethyl-N-methylpentan-1-amine
CID 82923305
3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic acid
CID 170872581
1-(3-chloro-4,5-dimethoxyphenyl)hexylhydrazine
CID 105204626

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4,5-dimethoxyphenyl)-3-methyl-N-propylbut-2-en-1-amine?
The IUPAC name of 1-(3-chloro-4,5-dimethoxyphenyl)-3-methyl-N-propylbut-2-en-1-amine (CID 79189524) is 1-(3-chloro-4,5-dimethoxyphenyl)-3-methyl-N-propylbut-2-en-1-amine.
What is the SMILES notation for 1-(3-chloro-4,5-dimethoxyphenyl)-3-methyl-N-propylbut-2-en-1-amine?
The canonical SMILES for 1-(3-chloro-4,5-dimethoxyphenyl)-3-methyl-N-propylbut-2-en-1-amine is CCCNC(C=C(C)C)c1cc(Cl)c(OC)c(OC)c1.
What is the InChIKey of 1-(3-chloro-4,5-dimethoxyphenyl)-3-methyl-N-propylbut-2-en-1-amine?
The InChIKey is WRBUQZSXOGPTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2/c1-6-7-18-14(8-11(2)3)12-9-13(17)16(20-5)15(10-12)19-4/h8-10,14,18H,6-7H2,1-5H3.
What are the key properties of 1-(3-chloro-4,5-dimethoxyphenyl)-3-methyl-N-propylbut-2-en-1-amine?
1-(3-chloro-4,5-dimethoxyphenyl)-3-methyl-N-propylbut-2-en-1-amine has a molecular weight of 297.83 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4,5-dimethoxyphenyl)-3-methyl-N-propylbut-2-en-1-amine is sourced from PubChem (CID 79189524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).