5-amino-2-[(4-methylpiperazin-1-yl)methyl]phenol

C12H19N3O — CID 117219401

IUPAC5-amino-2-[(4-methylpiperazin-1-yl)methyl]phenol
SMILESCN1CCN(Cc2ccc(N)cc2O)CC1
InChIInChI=1S/C12H19N3O/c1-14-4-6-15(7-5-14)9-10-2-3-11(13)8-12(10)16/h2-3,8,16H,4-7,9,13H2,1H3
InChIKeyMCUGYEJHOLFRPU-UHFFFAOYSA-N
MW221.30 g/mol
LogP0.72
Rot. Bonds2

About 5-amino-2-[(4-methylpiperazin-1-yl)methyl]phenol

5-amino-2-[(4-methylpiperazin-1-yl)methyl]phenol (PubChem CID 117219401) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 5-amino-2-[(4-methylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name5-amino-2-[(4-methylpiperazin-1-yl)methyl]phenol
PubChem CID117219401
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name5-amino-2-[(4-methylpiperazin-1-yl)methyl]phenol
SMILESCN1CCN(Cc2ccc(N)cc2O)CC1
InChIInChI=1S/C12H19N3O/c1-14-4-6-15(7-5-14)9-10-2-3-11(13)8-12(10)16/h2-3,8,16H,4-7,9,13H2,1H3
InChIKeyMCUGYEJHOLFRPU-UHFFFAOYSA-N
XLogP0.72
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(morpholin-4-ylmethyl)phenol
CID 19799808
3-chloro-4-[(4-methylpiperazin-1-yl)methyl]aniline
CID 28721933
5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol
CID 118140549
3-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-5-amine
CID 117174210
2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]aniline
CID 12973962
4-amino-2-(azetidin-1-ylmethyl)phenol
CID 130546739
4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 46840105
1-[4-[(5-amino-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone
CID 43375641
1-[(2,4-difluorophenyl)methyl]-4-methylpiperazine
CID 763846
1-ethyl-3-[(4-methylpiperazin-1-yl)methyl]indol-5-amine
CID 117175503
4-amino-2-(1,3-dihydroisoindol-2-ylmethyl)phenol
CID 55050237
4-amino-2-[[4-(2,2-dimethoxyethyl)piperazin-1-yl]methyl]phenol
CID 155403079

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(4-methylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 5-amino-2-[(4-methylpiperazin-1-yl)methyl]phenol (CID 117219401) is 5-amino-2-[(4-methylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 5-amino-2-[(4-methylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 5-amino-2-[(4-methylpiperazin-1-yl)methyl]phenol is CN1CCN(Cc2ccc(N)cc2O)CC1.
What is the InChIKey of 5-amino-2-[(4-methylpiperazin-1-yl)methyl]phenol?
The InChIKey is MCUGYEJHOLFRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-14-4-6-15(7-5-14)9-10-2-3-11(13)8-12(10)16/h2-3,8,16H,4-7,9,13H2,1H3.
What are the key properties of 5-amino-2-[(4-methylpiperazin-1-yl)methyl]phenol?
5-amino-2-[(4-methylpiperazin-1-yl)methyl]phenol has a molecular weight of 221.30 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(4-methylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 117219401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).