2-[[(2-hydroxy-4-methylpentyl)amino]methyl]phenol;hydrochloride

C13H22ClNO2 — CID 115603201

IUPAC2-[[(2-hydroxy-4-methylpentyl)amino]methyl]phenol;hydrochloride
SMILESCC(C)CC(O)CNCc1ccccc1O.Cl
InChIInChI=1S/C13H21NO2.ClH/c1-10(2)7-12(15)9-14-8-11-5-3-4-6-13(11)16;/h3-6,10,12,14-16H,7-9H2,1-2H3;1H
InChIKeyMDESHBCOOAGDBS-UHFFFAOYSA-N
MW259.78 g/mol
LogP2.31
Rot. Bonds6

About 2-[[(2-hydroxy-4-methylpentyl)amino]methyl]phenol;hydrochloride

2-[[(2-hydroxy-4-methylpentyl)amino]methyl]phenol;hydrochloride (PubChem CID 115603201) has the molecular formula C13H22ClNO2 and a molecular weight of 259.78 g/mol. Its IUPAC name is 2-[[(2-hydroxy-4-methylpentyl)amino]methyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-[[(2-hydroxy-4-methylpentyl)amino]methyl]phenol;hydrochloride
PubChem CID115603201
Molecular FormulaC13H22ClNO2
Molecular Weight259.78 g/mol
Exact Mass259.13
IUPAC Name2-[[(2-hydroxy-4-methylpentyl)amino]methyl]phenol;hydrochloride
SMILESCC(C)CC(O)CNCc1ccccc1O.Cl
InChIInChI=1S/C13H21NO2.ClH/c1-10(2)7-12(15)9-14-8-11-5-3-4-6-13(11)16;/h3-6,10,12,14-16H,7-9H2,1-2H3;1H
InChIKeyMDESHBCOOAGDBS-UHFFFAOYSA-N
XLogP2.31
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 52.31
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

1-[(2-fluorophenyl)methylamino]-4-methylpentan-2-ol
CID 103631775
4-[[(2-hydroxy-4-methylpentyl)amino]methyl]benzene-1,3-diol
CID 113232260
4-methyl-1-[(2-nitrophenyl)methylamino]pentan-2-ol
CID 103637396
1-(1H-indol-4-ylmethylamino)-4-methylpentan-2-ol
CID 110928680
4-methyl-1-[(2-methyl-3-pyridinyl)methylamino]pentan-2-ol
CID 115611326
1-(1-benzothiophen-3-ylmethylamino)-4-methylpentan-2-ol
CID 103631658
1-[(2-methylphenyl)methylamino]propan-2-ol;hydrochloride
CID 17293836
2-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]phenol
CID 114331941
5-bromo-4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-2-methoxyphenol
CID 111122786
2-[[(2-hydroxy-4-methylpentyl)amino]methyl]-6-methylpyridin-3-ol
CID 103645101
1-[(3-chlorophenyl)methylamino]-4-methylpentan-2-ol;hydrochloride
CID 115598038
1-[(3-fluorophenyl)methylamino]-4-methylpentan-2-ol
CID 103631776

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-hydroxy-4-methylpentyl)amino]methyl]phenol;hydrochloride?
The IUPAC name of 2-[[(2-hydroxy-4-methylpentyl)amino]methyl]phenol;hydrochloride (CID 115603201) is 2-[[(2-hydroxy-4-methylpentyl)amino]methyl]phenol;hydrochloride.
What is the SMILES notation for 2-[[(2-hydroxy-4-methylpentyl)amino]methyl]phenol;hydrochloride?
The canonical SMILES for 2-[[(2-hydroxy-4-methylpentyl)amino]methyl]phenol;hydrochloride is CC(C)CC(O)CNCc1ccccc1O.Cl.
What is the InChIKey of 2-[[(2-hydroxy-4-methylpentyl)amino]methyl]phenol;hydrochloride?
The InChIKey is MDESHBCOOAGDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2.ClH/c1-10(2)7-12(15)9-14-8-11-5-3-4-6-13(11)16;/h3-6,10,12,14-16H,7-9H2,1-2H3;1H.
What are the key properties of 2-[[(2-hydroxy-4-methylpentyl)amino]methyl]phenol;hydrochloride?
2-[[(2-hydroxy-4-methylpentyl)amino]methyl]phenol;hydrochloride has a molecular weight of 259.78 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-hydroxy-4-methylpentyl)amino]methyl]phenol;hydrochloride is sourced from PubChem (CID 115603201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).