2-[(2-hydroxypentylamino)methyl]-4-methylphenol

C13H21NO2 — CID 111122866

IUPAC2-[(2-hydroxypentylamino)methyl]-4-methylphenol
SMILESCCCC(O)CNCc1cc(C)ccc1O
InChIInChI=1S/C13H21NO2/c1-3-4-12(15)9-14-8-11-7-10(2)5-6-13(11)16/h5-7,12,14-16H,3-4,8-9H2,1-2H3
InChIKeySHAYASSIBRAYIC-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.95
Rot. Bonds6

About 2-[(2-hydroxypentylamino)methyl]-4-methylphenol

2-[(2-hydroxypentylamino)methyl]-4-methylphenol (PubChem CID 111122866) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-[(2-hydroxypentylamino)methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[(2-hydroxypentylamino)methyl]-4-methylphenol
PubChem CID111122866
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name2-[(2-hydroxypentylamino)methyl]-4-methylphenol
SMILESCCCC(O)CNCc1cc(C)ccc1O
InChIInChI=1S/C13H21NO2/c1-3-4-12(15)9-14-8-11-7-10(2)5-6-13(11)16/h5-7,12,14-16H,3-4,8-9H2,1-2H3
InChIKeySHAYASSIBRAYIC-UHFFFAOYSA-N
XLogP1.95
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.95
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

1-[(2,4-dimethylphenyl)methylamino]pentan-2-ol
CID 111118848
2-[(2-hydroxy-5-methylphenyl)methylamino]ethane-1,1-diol
CID 101326279
2-[(2,2-diethoxyethylamino)methyl]-4-methylphenol
CID 78960001
2-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]-4-methylphenol
CID 111448950
2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-methylphenol
CID 111449320
2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]-4-methylphenol
CID 103685227
4-[(2-hydroxypentylamino)methyl]-2-methoxyphenol
CID 115978569
5-[(2,5-dimethylphenyl)methylamino]-4-hydroxypentanoic acid
CID 115122672
2-fluoro-6-[(2-hydroxypentylamino)methyl]phenol
CID 115972498
1-[(2,6-dimethylphenyl)methylamino]pentan-2-ol
CID 115897828
2-[[(2,4-difluorophenyl)methylamino]methyl]-4-methylphenol
CID 63325573
4-[(2-hydroxypentylamino)methyl]-3-methylbenzamide
CID 114480836

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxypentylamino)methyl]-4-methylphenol?
The IUPAC name of 2-[(2-hydroxypentylamino)methyl]-4-methylphenol (CID 111122866) is 2-[(2-hydroxypentylamino)methyl]-4-methylphenol.
What is the SMILES notation for 2-[(2-hydroxypentylamino)methyl]-4-methylphenol?
The canonical SMILES for 2-[(2-hydroxypentylamino)methyl]-4-methylphenol is CCCC(O)CNCc1cc(C)ccc1O.
What is the InChIKey of 2-[(2-hydroxypentylamino)methyl]-4-methylphenol?
The InChIKey is SHAYASSIBRAYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-3-4-12(15)9-14-8-11-7-10(2)5-6-13(11)16/h5-7,12,14-16H,3-4,8-9H2,1-2H3.
What are the key properties of 2-[(2-hydroxypentylamino)methyl]-4-methylphenol?
2-[(2-hydroxypentylamino)methyl]-4-methylphenol has a molecular weight of 223.32 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxypentylamino)methyl]-4-methylphenol is sourced from PubChem (CID 111122866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).