2-methyl-6-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenol

C16H27N3O — CID 115924245

IUPAC2-methyl-6-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenol
SMILESCc1cccc(CNCCCN2CCN(C)CC2)c1O
InChIInChI=1S/C16H27N3O/c1-14-5-3-6-15(16(14)20)13-17-7-4-8-19-11-9-18(2)10-12-19/h3,5-6,17,20H,4,7-13H2,1-2H3
InChIKeyNXVPLYZPJUXNGW-UHFFFAOYSA-N
MW277.41 g/mol
LogP1.43
Rot. Bonds6

About 2-methyl-6-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenol

2-methyl-6-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenol (PubChem CID 115924245) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-methyl-6-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenol.

Molecular Properties

Compound Name2-methyl-6-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenol
PubChem CID115924245
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name2-methyl-6-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenol
SMILESCc1cccc(CNCCCN2CCN(C)CC2)c1O
InChIInChI=1S/C16H27N3O/c1-14-5-3-6-15(16(14)20)13-17-7-4-8-19-11-9-18(2)10-12-19/h3,5-6,17,20H,4,7-13H2,1-2H3
InChIKeyNXVPLYZPJUXNGW-UHFFFAOYSA-N
XLogP1.43
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenol
CID 28656653
2-(butylaminomethyl)-6-methylphenol
CID 82669937
N-[(2,3-dimethylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 54941227
2-fluoro-6-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 112606300
2-methyl-6-[(3-methylsulfinylpropylamino)methyl]phenol
CID 115907587
N-(2,3-dihydro-1H-indol-7-ylmethyl)-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 80649137
N-[(2-methylphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
CID 6456981
2-ethoxy-6-[(3-piperidin-1-ylpropylamino)methyl]phenol
CID 28657450
N-[(3-methylfuran-2-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 115651689
2-methyl-6-[(2-methylsulfanylethylamino)methyl]phenol
CID 112553913
N-[(3-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 28656848
N-[(5-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 115761559

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenol?
The IUPAC name of 2-methyl-6-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenol (CID 115924245) is 2-methyl-6-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenol.
What is the SMILES notation for 2-methyl-6-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenol?
The canonical SMILES for 2-methyl-6-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenol is Cc1cccc(CNCCCN2CCN(C)CC2)c1O.
What is the InChIKey of 2-methyl-6-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenol?
The InChIKey is NXVPLYZPJUXNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-14-5-3-6-15(16(14)20)13-17-7-4-8-19-11-9-18(2)10-12-19/h3,5-6,17,20H,4,7-13H2,1-2H3.
What are the key properties of 2-methyl-6-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenol?
2-methyl-6-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenol has a molecular weight of 277.41 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenol is sourced from PubChem (CID 115924245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).