2,4,6-tris[(2-aminopropylamino)methyl]phenol

C18H36N6O — CID 122573668

IUPAC2,4,6-tris[(2-aminopropylamino)methyl]phenol
SMILESCC(N)CNCc1cc(CNCC(C)N)c(O)c(CNCC(C)N)c1
InChIInChI=1S/C18H36N6O/c1-12(19)6-22-9-15-4-16(10-23-7-13(2)20)18(25)17(5-15)11-24-8-14(3)21/h4-5,12-14,22-25H,6-11,19-21H2,1-3H3
InChIKeyYSEXHNGQUOPFME-UHFFFAOYSA-N
MW352.53 g/mol
LogP-0.30
Rot. Bonds12

About 2,4,6-tris[(2-aminopropylamino)methyl]phenol

2,4,6-tris[(2-aminopropylamino)methyl]phenol (PubChem CID 122573668) has the molecular formula C18H36N6O and a molecular weight of 352.53 g/mol. Its IUPAC name is 2,4,6-tris[(2-aminopropylamino)methyl]phenol.

Molecular Properties

Compound Name2,4,6-tris[(2-aminopropylamino)methyl]phenol
PubChem CID122573668
Molecular FormulaC18H36N6O
Molecular Weight352.53 g/mol
Exact Mass352.30
IUPAC Name2,4,6-tris[(2-aminopropylamino)methyl]phenol
SMILESCC(N)CNCc1cc(CNCC(C)N)c(O)c(CNCC(C)N)c1
InChIInChI=1S/C18H36N6O/c1-12(19)6-22-9-15-4-16(10-23-7-13(2)20)18(25)17(5-15)11-24-8-14(3)21/h4-5,12-14,22-25H,6-11,19-21H2,1-3H3
InChIKeyYSEXHNGQUOPFME-UHFFFAOYSA-N
XLogP-0.30
TPSA134.38 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.53
LogP ≤ 5-0.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-N-[(2,4,5-trimethylphenyl)methyl]propane-1,2-diamine
CID 115196543
1-N-[(4-phenylphenyl)methyl]propane-1,2-diamine
CID 24936247
2,6-dimethyl-4-[(2-methylbutylamino)methyl]phenol
CID 62691567
1-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,2-diamine
CID 115196599
2,6-dibromo-4-[(2,3-dimethylbutylamino)methyl]phenol
CID 107740831
(2S)-1-[(3,5-dichlorophenyl)methylamino]propan-2-ol
CID 93304494
2,4-dichloro-6-[(2-methylbutylamino)methyl]phenol
CID 62693693
2,4-bis(2-aminopropyl)-6-[(dimethylamino)methyl]phenol
CID 71217119
1-[2-(aminomethyl)-4-[(2-hydroxypropylamino)methyl]phenyl]propan-2-ol
CID 101292384
2,6-dibromo-4-[[2-(dimethylamino)propylamino]methyl]phenol
CID 107740697
2,6-dibromo-4-[(2-methoxypropylamino)methyl]phenol
CID 107741128
1-[(3,5-difluorophenyl)methylamino]-3-methylbutan-2-ol
CID 109481996

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[(2-aminopropylamino)methyl]phenol?
The IUPAC name of 2,4,6-tris[(2-aminopropylamino)methyl]phenol (CID 122573668) is 2,4,6-tris[(2-aminopropylamino)methyl]phenol.
What is the SMILES notation for 2,4,6-tris[(2-aminopropylamino)methyl]phenol?
The canonical SMILES for 2,4,6-tris[(2-aminopropylamino)methyl]phenol is CC(N)CNCc1cc(CNCC(C)N)c(O)c(CNCC(C)N)c1.
What is the InChIKey of 2,4,6-tris[(2-aminopropylamino)methyl]phenol?
The InChIKey is YSEXHNGQUOPFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N6O/c1-12(19)6-22-9-15-4-16(10-23-7-13(2)20)18(25)17(5-15)11-24-8-14(3)21/h4-5,12-14,22-25H,6-11,19-21H2,1-3H3.
What are the key properties of 2,4,6-tris[(2-aminopropylamino)methyl]phenol?
2,4,6-tris[(2-aminopropylamino)methyl]phenol has a molecular weight of 352.53 g/mol, XLogP of -0.30, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[(2-aminopropylamino)methyl]phenol is sourced from PubChem (CID 122573668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).