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

C15H22ClNO2 — CID 61380659

IUPAC1-(3-chloro-4,5-dimethoxyphenyl)-N-propylbut-3-en-1-amine
SMILESC=CCC(NCCC)c1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C15H22ClNO2/c1-5-7-13(17-8-6-2)11-9-12(16)15(19-4)14(10-11)18-3/h5,9-10,13,17H,1,6-8H2,2-4H3
InChIKeyYBFBVLZKQHIOCT-UHFFFAOYSA-N
MW283.80 g/mol
LogP3.97
Rot. Bonds8

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

1-(3-chloro-4,5-dimethoxyphenyl)-N-propylbut-3-en-1-amine (PubChem CID 61380659) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is 1-(3-chloro-4,5-dimethoxyphenyl)-N-propylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(3-chloro-4,5-dimethoxyphenyl)-N-propylbut-3-en-1-amine
PubChem CID61380659
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC Name1-(3-chloro-4,5-dimethoxyphenyl)-N-propylbut-3-en-1-amine
SMILESC=CCC(NCCC)c1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C15H22ClNO2/c1-5-7-13(17-8-6-2)11-9-12(16)15(19-4)14(10-11)18-3/h5,9-10,13,17H,1,6-8H2,2-4H3
InChIKeyYBFBVLZKQHIOCT-UHFFFAOYSA-N
XLogP3.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 53.97
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-propylhexan-1-amine
CID 63417042
1-(3,5-dichlorophenyl)-N-propylbut-3-en-1-amine
CID 115815027
1-(3-chloro-4,5-dimethoxyphenyl)but-3-en-1-ol
CID 61380155
1-(3-chloro-4,5-dimethoxyphenyl)-N-ethylpropan-1-amine
CID 60956072
1-(3-chloro-4,5-dimethoxyphenyl)-3-methyl-N-propylbut-2-en-1-amine
CID 79189524
1-(3-chloro-4,5-dimethoxyphenyl)-N-ethylhexan-1-amine
CID 62601956
1-(3,5-dibromophenyl)-N-propylbut-3-en-1-amine
CID 107973949
(1R)-N-benzyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-amine
CID 101268335
1-(3,4-diethoxyphenyl)-N-propylbut-3-en-1-amine
CID 116660997
1-(2,6-dimethyl-4-pyridinyl)-N-propylbut-3-en-1-amine
CID 107503998
1-(3-chloro-4,5-dimethoxyphenyl)-3-ethyl-N-methylpentan-1-amine
CID 82923305

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4,5-dimethoxyphenyl)-N-propylbut-3-en-1-amine?
The IUPAC name of 1-(3-chloro-4,5-dimethoxyphenyl)-N-propylbut-3-en-1-amine (CID 61380659) is 1-(3-chloro-4,5-dimethoxyphenyl)-N-propylbut-3-en-1-amine.
What is the SMILES notation for 1-(3-chloro-4,5-dimethoxyphenyl)-N-propylbut-3-en-1-amine?
The canonical SMILES for 1-(3-chloro-4,5-dimethoxyphenyl)-N-propylbut-3-en-1-amine is C=CCC(NCCC)c1cc(Cl)c(OC)c(OC)c1.
What is the InChIKey of 1-(3-chloro-4,5-dimethoxyphenyl)-N-propylbut-3-en-1-amine?
The InChIKey is YBFBVLZKQHIOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2/c1-5-7-13(17-8-6-2)11-9-12(16)15(19-4)14(10-11)18-3/h5,9-10,13,17H,1,6-8H2,2-4H3.
What are the key properties of 1-(3-chloro-4,5-dimethoxyphenyl)-N-propylbut-3-en-1-amine?
1-(3-chloro-4,5-dimethoxyphenyl)-N-propylbut-3-en-1-amine has a molecular weight of 283.80 g/mol, XLogP of 3.97, 8 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)-N-propylbut-3-en-1-amine is sourced from PubChem (CID 61380659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).