2-[(3-chloroprop-1-en-2-ylamino)methyl]-4-methoxyphenol

C11H14ClNO2 — CID 89225397

IUPAC2-[(3-chloroprop-1-en-2-ylamino)methyl]-4-methoxyphenol
SMILESC=C(CCl)NCc1cc(OC)ccc1O
InChIInChI=1S/C11H14ClNO2/c1-8(6-12)13-7-9-5-10(15-2)3-4-11(9)14/h3-5,13-14H,1,6-7H2,2H3
InChIKeyINYSZSYTXYOFGC-UHFFFAOYSA-N
MW227.69 g/mol
LogP2.24
Rot. Bonds5

About 2-[(3-chloroprop-1-en-2-ylamino)methyl]-4-methoxyphenol

2-[(3-chloroprop-1-en-2-ylamino)methyl]-4-methoxyphenol (PubChem CID 89225397) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is 2-[(3-chloroprop-1-en-2-ylamino)methyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[(3-chloroprop-1-en-2-ylamino)methyl]-4-methoxyphenol
PubChem CID89225397
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name2-[(3-chloroprop-1-en-2-ylamino)methyl]-4-methoxyphenol
SMILESC=C(CCl)NCc1cc(OC)ccc1O
InChIInChI=1S/C11H14ClNO2/c1-8(6-12)13-7-9-5-10(15-2)3-4-11(9)14/h3-5,13-14H,1,6-7H2,2H3
InChIKeyINYSZSYTXYOFGC-UHFFFAOYSA-N
XLogP2.24
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-[(pentan-3-ylamino)methyl]phenol
CID 28611091
2-[(2-ethoxyethylamino)methyl]-4-methoxyphenol
CID 43590666
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-propylguanidine
CID 111794027
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111794026
2-[(2-hydroxy-5-methoxyphenyl)methylamino]propane-1,3-diol
CID 65310161
2-[(3-hydroxybutylamino)methyl]-4-methoxyphenol
CID 64929896
2,6-dichloro-4-[(2-hydroxy-5-methoxyphenyl)methylamino]phenol
CID 107678999
4-methoxy-2-[(3-phenoxypropylamino)methyl]phenol
CID 62379116
2-(ethenoxymethyl)-4-methoxyphenol
CID 45091276
1-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111792760
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111793603
2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-4-methoxyphenol
CID 28725691

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloroprop-1-en-2-ylamino)methyl]-4-methoxyphenol?
The IUPAC name of 2-[(3-chloroprop-1-en-2-ylamino)methyl]-4-methoxyphenol (CID 89225397) is 2-[(3-chloroprop-1-en-2-ylamino)methyl]-4-methoxyphenol.
What is the SMILES notation for 2-[(3-chloroprop-1-en-2-ylamino)methyl]-4-methoxyphenol?
The canonical SMILES for 2-[(3-chloroprop-1-en-2-ylamino)methyl]-4-methoxyphenol is C=C(CCl)NCc1cc(OC)ccc1O.
What is the InChIKey of 2-[(3-chloroprop-1-en-2-ylamino)methyl]-4-methoxyphenol?
The InChIKey is INYSZSYTXYOFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-8(6-12)13-7-9-5-10(15-2)3-4-11(9)14/h3-5,13-14H,1,6-7H2,2H3.
What are the key properties of 2-[(3-chloroprop-1-en-2-ylamino)methyl]-4-methoxyphenol?
2-[(3-chloroprop-1-en-2-ylamino)methyl]-4-methoxyphenol has a molecular weight of 227.69 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloroprop-1-en-2-ylamino)methyl]-4-methoxyphenol is sourced from PubChem (CID 89225397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).