1-(5-chloro-2-methoxyphenyl)-N-propylprop-2-en-1-amine

C13H18ClNO — CID 105000957

IUPAC1-(5-chloro-2-methoxyphenyl)-N-propylprop-2-en-1-amine
SMILESC=CC(NCCC)c1cc(Cl)ccc1OC
InChIInChI=1S/C13H18ClNO/c1-4-8-15-12(5-2)11-9-10(14)6-7-13(11)16-3/h5-7,9,12,15H,2,4,8H2,1,3H3
InChIKeyGEZNKTWARJVKEP-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.58
Rot. Bonds6

About 1-(5-chloro-2-methoxyphenyl)-N-propylprop-2-en-1-amine

1-(5-chloro-2-methoxyphenyl)-N-propylprop-2-en-1-amine (PubChem CID 105000957) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-N-propylprop-2-en-1-amine.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-N-propylprop-2-en-1-amine
PubChem CID105000957
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name1-(5-chloro-2-methoxyphenyl)-N-propylprop-2-en-1-amine
SMILESC=CC(NCCC)c1cc(Cl)ccc1OC
InChIInChI=1S/C13H18ClNO/c1-4-8-15-12(5-2)11-9-10(14)6-7-13(11)16-3/h5-7,9,12,15H,2,4,8H2,1,3H3
InChIKeyGEZNKTWARJVKEP-UHFFFAOYSA-N
XLogP3.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dichlorophenyl)-N-propylprop-2-en-1-amine
CID 105001064
1-(5-chloro-2-methoxyphenyl)prop-2-enylhydrazine
CID 105318028
1-(5-chloro-2-methoxyphenyl)-3-methoxy-N-propylpropan-1-amine
CID 62789352
1-(5-chloro-2-methoxyphenyl)-2-N,2-N,2-trimethyl-1-N-propylpropane-1,2-diamine
CID 79053738
N-[(5-chlorofuran-2-yl)-(5-chloro-2-methoxyphenyl)methyl]propan-1-amine
CID 106684608
(1R)-1-(5-chloro-2-methoxyphenyl)prop-2-en-1-amine
CID 131139061
1-(5-chloro-2-methoxyphenyl)-2-ethyl-N-propylhexan-1-amine
CID 104546055
N-[1-(5-chloro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine
CID 65135548
1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-N-propylpropan-1-amine
CID 104995108
1-(5-chloro-2-methoxyphenyl)-N-ethylpent-4-en-1-amine
CID 104987543
N-[(5-chloro-2-methoxyphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102840443
1-(3,5-dichlorophenyl)-N-propylprop-2-en-1-amine
CID 105001020

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-N-propylprop-2-en-1-amine?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-N-propylprop-2-en-1-amine (CID 105000957) is 1-(5-chloro-2-methoxyphenyl)-N-propylprop-2-en-1-amine.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-N-propylprop-2-en-1-amine?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-N-propylprop-2-en-1-amine is C=CC(NCCC)c1cc(Cl)ccc1OC.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-N-propylprop-2-en-1-amine?
The InChIKey is GEZNKTWARJVKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-4-8-15-12(5-2)11-9-10(14)6-7-13(11)16-3/h5-7,9,12,15H,2,4,8H2,1,3H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-N-propylprop-2-en-1-amine?
1-(5-chloro-2-methoxyphenyl)-N-propylprop-2-en-1-amine has a molecular weight of 239.75 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-N-propylprop-2-en-1-amine is sourced from PubChem (CID 105000957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).