2,4-dichloro-6-[(1-hydroxypentan-3-ylamino)methyl]phenol

C12H17Cl2NO2 — CID 111449211

IUPAC2,4-dichloro-6-[(1-hydroxypentan-3-ylamino)methyl]phenol
SMILESCCC(CCO)NCc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C12H17Cl2NO2/c1-2-10(3-4-16)15-7-8-5-9(13)6-11(14)12(8)17/h5-6,10,15-17H,2-4,7H2,1H3
InChIKeyWDAXMNKIVLZXIR-UHFFFAOYSA-N
MW278.18 g/mol
LogP2.95
Rot. Bonds6

About 2,4-dichloro-6-[(1-hydroxypentan-3-ylamino)methyl]phenol

2,4-dichloro-6-[(1-hydroxypentan-3-ylamino)methyl]phenol (PubChem CID 111449211) has the molecular formula C12H17Cl2NO2 and a molecular weight of 278.18 g/mol. Its IUPAC name is 2,4-dichloro-6-[(1-hydroxypentan-3-ylamino)methyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[(1-hydroxypentan-3-ylamino)methyl]phenol
PubChem CID111449211
Molecular FormulaC12H17Cl2NO2
Molecular Weight278.18 g/mol
Exact Mass277.06
IUPAC Name2,4-dichloro-6-[(1-hydroxypentan-3-ylamino)methyl]phenol
SMILESCCC(CCO)NCc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C12H17Cl2NO2/c1-2-10(3-4-16)15-7-8-5-9(13)6-11(14)12(8)17/h5-6,10,15-17H,2-4,7H2,1H3
InChIKeyWDAXMNKIVLZXIR-UHFFFAOYSA-N
XLogP2.95
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-6-[(1-hydroxybutan-2-ylamino)methyl]phenol
CID 43207158
3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]pentanenitrile
CID 55101793
2,4-dichloro-6-[[[(1R)-3-hydroxy-1-phenylpropyl]amino]methyl]phenol
CID 111449956
2,4-dichloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol
CID 43674065
3-[(2,3-dichlorophenyl)methylamino]pentan-1-ol
CID 115644707
2,4-dichloro-6-[(2-methylbutylamino)methyl]phenol
CID 62693693
2-[(but-3-en-2-ylamino)methyl]-4,6-dichlorophenol
CID 115691167
2-[[1-(4-bromophenyl)propylamino]methyl]-4,6-dichlorophenol
CID 43692342
2,4-dichloro-6-[(1-cyclohexylpropylamino)methyl]phenol
CID 63478365
2-[(3,5-dichloro-2-ethoxyphenyl)methylamino]butan-1-ol
CID 4717389
(2R)-2-[(2,5-dichlorophenyl)methylamino]butan-1-ol
CID 96919096
methyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]propanoate
CID 60780743

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[(1-hydroxypentan-3-ylamino)methyl]phenol?
The IUPAC name of 2,4-dichloro-6-[(1-hydroxypentan-3-ylamino)methyl]phenol (CID 111449211) is 2,4-dichloro-6-[(1-hydroxypentan-3-ylamino)methyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[(1-hydroxypentan-3-ylamino)methyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[(1-hydroxypentan-3-ylamino)methyl]phenol is CCC(CCO)NCc1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 2,4-dichloro-6-[(1-hydroxypentan-3-ylamino)methyl]phenol?
The InChIKey is WDAXMNKIVLZXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2NO2/c1-2-10(3-4-16)15-7-8-5-9(13)6-11(14)12(8)17/h5-6,10,15-17H,2-4,7H2,1H3.
What are the key properties of 2,4-dichloro-6-[(1-hydroxypentan-3-ylamino)methyl]phenol?
2,4-dichloro-6-[(1-hydroxypentan-3-ylamino)methyl]phenol has a molecular weight of 278.18 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[(1-hydroxypentan-3-ylamino)methyl]phenol is sourced from PubChem (CID 111449211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).