2-[1-(2-chloroprop-2-enylamino)ethyl]-5-methoxyphenol

C12H16ClNO2 — CID 104583240

IUPAC2-[1-(2-chloroprop-2-enylamino)ethyl]-5-methoxyphenol
SMILESC=C(Cl)CNC(C)c1ccc(OC)cc1O
InChIInChI=1S/C12H16ClNO2/c1-8(13)7-14-9(2)11-5-4-10(16-3)6-12(11)15/h4-6,9,14-15H,1,7H2,2-3H3
InChIKeyBQEHIOFQUQYCOF-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.80
Rot. Bonds5

About 2-[1-(2-chloroprop-2-enylamino)ethyl]-5-methoxyphenol

2-[1-(2-chloroprop-2-enylamino)ethyl]-5-methoxyphenol (PubChem CID 104583240) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 2-[1-(2-chloroprop-2-enylamino)ethyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[1-(2-chloroprop-2-enylamino)ethyl]-5-methoxyphenol
PubChem CID104583240
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name2-[1-(2-chloroprop-2-enylamino)ethyl]-5-methoxyphenol
SMILESC=C(Cl)CNC(C)c1ccc(OC)cc1O
InChIInChI=1S/C12H16ClNO2/c1-8(13)7-14-9(2)11-5-4-10(16-3)6-12(11)15/h4-6,9,14-15H,1,7H2,2-3H3
InChIKeyBQEHIOFQUQYCOF-UHFFFAOYSA-N
XLogP2.80
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-hydroxy-4-methoxyphenyl)ethylamino]acetamide
CID 43200366
5-methoxy-2-[1-[(4-methoxyphenyl)methylamino]ethyl]phenol
CID 43201039
2-[1-[[(2S)-2-hydroxypropyl]amino]ethyl]-5-methoxyphenol
CID 104583670
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
CID 102551497
2-chloro-N-[(1R)-1-(3-methoxyphenyl)ethyl]prop-2-en-1-amine
CID 81373833
2-[1-(butylamino)ethyl]-5-methoxyphenol
CID 43200995
5-methoxy-2-[1-(2,3,3-trimethylbutylamino)ethyl]phenol
CID 83141611
2-[1-(5-hydroxypentylamino)ethyl]-5-methoxyphenol
CID 107303120
2-[1-(4-aminobutylamino)ethyl]-5-methoxyphenol
CID 60893810
5-methoxy-2-[1-(4-methylpentan-2-ylamino)ethyl]phenol
CID 43371792
5-methoxy-2-[1-(2-pyridin-4-ylethylamino)ethyl]phenol
CID 60903278
2-[1-[(2-hydroxy-4,4-dimethylpentyl)amino]ethyl]-5-methoxyphenol
CID 104582540

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloroprop-2-enylamino)ethyl]-5-methoxyphenol?
The IUPAC name of 2-[1-(2-chloroprop-2-enylamino)ethyl]-5-methoxyphenol (CID 104583240) is 2-[1-(2-chloroprop-2-enylamino)ethyl]-5-methoxyphenol.
What is the SMILES notation for 2-[1-(2-chloroprop-2-enylamino)ethyl]-5-methoxyphenol?
The canonical SMILES for 2-[1-(2-chloroprop-2-enylamino)ethyl]-5-methoxyphenol is C=C(Cl)CNC(C)c1ccc(OC)cc1O.
What is the InChIKey of 2-[1-(2-chloroprop-2-enylamino)ethyl]-5-methoxyphenol?
The InChIKey is BQEHIOFQUQYCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-8(13)7-14-9(2)11-5-4-10(16-3)6-12(11)15/h4-6,9,14-15H,1,7H2,2-3H3.
What are the key properties of 2-[1-(2-chloroprop-2-enylamino)ethyl]-5-methoxyphenol?
2-[1-(2-chloroprop-2-enylamino)ethyl]-5-methoxyphenol has a molecular weight of 241.72 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloroprop-2-enylamino)ethyl]-5-methoxyphenol is sourced from PubChem (CID 104583240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).