2-[(but-3-en-2-ylamino)methyl]-4,6-dichlorophenol

C11H13Cl2NO — CID 115691167

IUPAC2-[(but-3-en-2-ylamino)methyl]-4,6-dichlorophenol
SMILESC=CC(C)NCc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C11H13Cl2NO/c1-3-7(2)14-6-8-4-9(12)5-10(13)11(8)15/h3-5,7,14-15H,1,6H2,2H3
InChIKeyPLBAGMPZUMXZOQ-UHFFFAOYSA-N
MW246.14 g/mol
LogP3.36
Rot. Bonds4

About 2-[(but-3-en-2-ylamino)methyl]-4,6-dichlorophenol

2-[(but-3-en-2-ylamino)methyl]-4,6-dichlorophenol (PubChem CID 115691167) has the molecular formula C11H13Cl2NO and a molecular weight of 246.14 g/mol. Its IUPAC name is 2-[(but-3-en-2-ylamino)methyl]-4,6-dichlorophenol.

Molecular Properties

Compound Name2-[(but-3-en-2-ylamino)methyl]-4,6-dichlorophenol
PubChem CID115691167
Molecular FormulaC11H13Cl2NO
Molecular Weight246.14 g/mol
Exact Mass245.04
IUPAC Name2-[(but-3-en-2-ylamino)methyl]-4,6-dichlorophenol
SMILESC=CC(C)NCc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C11H13Cl2NO/c1-3-7(2)14-6-8-4-9(12)5-10(13)11(8)15/h3-5,7,14-15H,1,6H2,2H3
InChIKeyPLBAGMPZUMXZOQ-UHFFFAOYSA-N
XLogP3.36
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.14
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]propanoate
CID 60780743
2,4-dichloro-6-[(1-hydroxybutan-2-ylamino)methyl]phenol
CID 43207158
2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-4,6-dichlorophenol
CID 81359211
2,4-dichloro-6-[(1-pyridin-4-ylethylamino)methyl]phenol
CID 43202255
2,4-dichloro-6-[(2-methylpropoxyamino)methyl]phenol
CID 82709104
2-bromo-6-[(but-3-en-2-ylamino)methyl]-4-methoxyphenol
CID 115691143
2,4-dichloro-6-[(1-hydroxypentan-3-ylamino)methyl]phenol
CID 111449211
2,4-dichloro-6-[(2-chloroprop-2-enylamino)methyl]phenol
CID 115702594
2,4-dichloro-6-[(2-methylbutylamino)methyl]phenol
CID 62693693
2,4-dichloro-6-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]phenol
CID 81380179
2,4-dichloro-6-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81367252
2,4-dichloro-6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]phenol
CID 103854969

Frequently Asked Questions

What is the IUPAC name of 2-[(but-3-en-2-ylamino)methyl]-4,6-dichlorophenol?
The IUPAC name of 2-[(but-3-en-2-ylamino)methyl]-4,6-dichlorophenol (CID 115691167) is 2-[(but-3-en-2-ylamino)methyl]-4,6-dichlorophenol.
What is the SMILES notation for 2-[(but-3-en-2-ylamino)methyl]-4,6-dichlorophenol?
The canonical SMILES for 2-[(but-3-en-2-ylamino)methyl]-4,6-dichlorophenol is C=CC(C)NCc1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 2-[(but-3-en-2-ylamino)methyl]-4,6-dichlorophenol?
The InChIKey is PLBAGMPZUMXZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO/c1-3-7(2)14-6-8-4-9(12)5-10(13)11(8)15/h3-5,7,14-15H,1,6H2,2H3.
What are the key properties of 2-[(but-3-en-2-ylamino)methyl]-4,6-dichlorophenol?
2-[(but-3-en-2-ylamino)methyl]-4,6-dichlorophenol has a molecular weight of 246.14 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(but-3-en-2-ylamino)methyl]-4,6-dichlorophenol is sourced from PubChem (CID 115691167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).