2-[(2-chloro-4-methoxyphenyl)methyl-prop-2-enylamino]ethanol

C13H18ClNO2 — CID 111824360

IUPAC2-[(2-chloro-4-methoxyphenyl)methyl-prop-2-enylamino]ethanol
SMILESC=CCN(CCO)Cc1ccc(OC)cc1Cl
InChIInChI=1S/C13H18ClNO2/c1-3-6-15(7-8-16)10-11-4-5-12(17-2)9-13(11)14/h3-5,9,16H,1,6-8,10H2,2H3
InChIKeyPKLVEYJJRFTRTQ-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.33
Rot. Bonds7

About 2-[(2-chloro-4-methoxyphenyl)methyl-prop-2-enylamino]ethanol

2-[(2-chloro-4-methoxyphenyl)methyl-prop-2-enylamino]ethanol (PubChem CID 111824360) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 2-[(2-chloro-4-methoxyphenyl)methyl-prop-2-enylamino]ethanol.

Molecular Properties

Compound Name2-[(2-chloro-4-methoxyphenyl)methyl-prop-2-enylamino]ethanol
PubChem CID111824360
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name2-[(2-chloro-4-methoxyphenyl)methyl-prop-2-enylamino]ethanol
SMILESC=CCN(CCO)Cc1ccc(OC)cc1Cl
InChIInChI=1S/C13H18ClNO2/c1-3-6-15(7-8-16)10-11-4-5-12(17-2)9-13(11)14/h3-5,9,16H,1,6-8,10H2,2H3
InChIKeyPKLVEYJJRFTRTQ-UHFFFAOYSA-N
XLogP2.33
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.33
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

2-[(2,5-dichlorophenyl)methyl-prop-2-enylamino]ethanol
CID 115647773
2-[(2-methoxyphenyl)methyl-prop-2-enylamino]ethanol
CID 115610796
2-[2-(4-methoxyphenyl)ethyl-prop-2-enylamino]ethanol
CID 115631911
2-(2-chloro-4-methoxyphenyl)ethanol
CID 66697098
5-methoxy-2-[[2-methoxyethyl(prop-2-enyl)amino]methyl]aniline
CID 103339303
2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-prop-2-enylamino]ethanol
CID 111423257
3-[(2-chloro-4-methoxyphenyl)methyl-methylamino]propane-1,2-diol
CID 115122219
N-[(2,4-dichlorophenyl)methyl]-N-prop-2-enylprop-2-en-1-amine
CID 3936376
2-[(2,4-dichlorophenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 35268423
2-[(2-chloro-4-methoxyphenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 115133466
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl-prop-2-enylamino]ethanol
CID 111423799
2-[2-hydroxyethyl(prop-2-enyl)amino]-1-(3-methoxyphenyl)ethanol
CID 113237463

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-methoxyphenyl)methyl-prop-2-enylamino]ethanol?
The IUPAC name of 2-[(2-chloro-4-methoxyphenyl)methyl-prop-2-enylamino]ethanol (CID 111824360) is 2-[(2-chloro-4-methoxyphenyl)methyl-prop-2-enylamino]ethanol.
What is the SMILES notation for 2-[(2-chloro-4-methoxyphenyl)methyl-prop-2-enylamino]ethanol?
The canonical SMILES for 2-[(2-chloro-4-methoxyphenyl)methyl-prop-2-enylamino]ethanol is C=CCN(CCO)Cc1ccc(OC)cc1Cl.
What is the InChIKey of 2-[(2-chloro-4-methoxyphenyl)methyl-prop-2-enylamino]ethanol?
The InChIKey is PKLVEYJJRFTRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-3-6-15(7-8-16)10-11-4-5-12(17-2)9-13(11)14/h3-5,9,16H,1,6-8,10H2,2H3.
What are the key properties of 2-[(2-chloro-4-methoxyphenyl)methyl-prop-2-enylamino]ethanol?
2-[(2-chloro-4-methoxyphenyl)methyl-prop-2-enylamino]ethanol has a molecular weight of 255.75 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-methoxyphenyl)methyl-prop-2-enylamino]ethanol is sourced from PubChem (CID 111824360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).