1-(3,5-dichlorophenyl)-N-propylbut-3-en-1-amine

C13H17Cl2N — CID 115815027

IUPAC1-(3,5-dichlorophenyl)-N-propylbut-3-en-1-amine
SMILESC=CCC(NCCC)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H17Cl2N/c1-3-5-13(16-6-4-2)10-7-11(14)9-12(15)8-10/h3,7-9,13,16H,1,4-6H2,2H3
InChIKeyPTECTXKMPJWSAD-UHFFFAOYSA-N
MW258.19 g/mol
LogP4.61
Rot. Bonds6

About 1-(3,5-dichlorophenyl)-N-propylbut-3-en-1-amine

1-(3,5-dichlorophenyl)-N-propylbut-3-en-1-amine (PubChem CID 115815027) has the molecular formula C13H17Cl2N and a molecular weight of 258.19 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-N-propylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-N-propylbut-3-en-1-amine
PubChem CID115815027
Molecular FormulaC13H17Cl2N
Molecular Weight258.19 g/mol
Exact Mass257.07
IUPAC Name1-(3,5-dichlorophenyl)-N-propylbut-3-en-1-amine
SMILESC=CCC(NCCC)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H17Cl2N/c1-3-5-13(16-6-4-2)10-7-11(14)9-12(15)8-10/h3,7-9,13,16H,1,4-6H2,2H3
InChIKeyPTECTXKMPJWSAD-UHFFFAOYSA-N
XLogP4.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 54.61
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

1-(3,5-dibromophenyl)-N-propylbut-3-en-1-amine
CID 107973949
1-(2,6-dimethyl-4-pyridinyl)-N-propylbut-3-en-1-amine
CID 107503998
1-(4-chloro-2-fluorophenyl)-N-propylbut-3-en-1-amine
CID 63081783
1-(3,5-dichlorophenyl)-N-propylprop-2-en-1-amine
CID 105001020
1-(3-chloro-4,5-dimethoxyphenyl)-N-propylbut-3-en-1-amine
CID 61380659
1-(5-methylfuran-3-yl)-N-propylbut-3-en-1-amine
CID 115814330
1-[3-(difluoromethoxy)phenyl]-N-propylbut-3-en-1-amine
CID 115814659
1-(2-methyl-4-pyridinyl)-N-propylbut-3-en-1-amine
CID 106754991
1-(6-bromonaphthalen-2-yl)-N-propylbut-3-en-1-amine
CID 115814812
1-(3,5-dichlorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820918
1-(5-fluoro-3-pyridinyl)-N-propylbut-3-en-1-amine
CID 116661087
1-(2,3-dihydro-1H-inden-5-yl)-N-propylbut-3-en-1-amine
CID 115814837

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-N-propylbut-3-en-1-amine?
The IUPAC name of 1-(3,5-dichlorophenyl)-N-propylbut-3-en-1-amine (CID 115815027) is 1-(3,5-dichlorophenyl)-N-propylbut-3-en-1-amine.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-N-propylbut-3-en-1-amine?
The canonical SMILES for 1-(3,5-dichlorophenyl)-N-propylbut-3-en-1-amine is C=CCC(NCCC)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-N-propylbut-3-en-1-amine?
The InChIKey is PTECTXKMPJWSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N/c1-3-5-13(16-6-4-2)10-7-11(14)9-12(15)8-10/h3,7-9,13,16H,1,4-6H2,2H3.
What are the key properties of 1-(3,5-dichlorophenyl)-N-propylbut-3-en-1-amine?
1-(3,5-dichlorophenyl)-N-propylbut-3-en-1-amine has a molecular weight of 258.19 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-N-propylbut-3-en-1-amine is sourced from PubChem (CID 115815027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).