3-[3,6-diamino-2-[[4-(dimethylamino)anilino]methyl]phenyl]propane-1,1-diol

C18H26N4O2 — CID 23440224

IUPAC3-[3,6-diamino-2-[[4-(dimethylamino)anilino]methyl]phenyl]propane-1,1-diol
SMILESCN(C)c1ccc(NCc2c(N)ccc(N)c2CCC(O)O)cc1
InChIInChI=1S/C18H26N4O2/c1-22(2)13-5-3-12(4-6-13)21-11-15-14(7-10-18(23)24)16(19)8-9-17(15)20/h3-6,8-9,18,21,23-24H,7,10-11,19-20H2,1-2H3
InChIKeyVMZFDBCGIOBFEQ-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.77
Rot. Bonds7

About 3-[3,6-diamino-2-[[4-(dimethylamino)anilino]methyl]phenyl]propane-1,1-diol

3-[3,6-diamino-2-[[4-(dimethylamino)anilino]methyl]phenyl]propane-1,1-diol (PubChem CID 23440224) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 3-[3,6-diamino-2-[[4-(dimethylamino)anilino]methyl]phenyl]propane-1,1-diol.

Molecular Properties

Compound Name3-[3,6-diamino-2-[[4-(dimethylamino)anilino]methyl]phenyl]propane-1,1-diol
PubChem CID23440224
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name3-[3,6-diamino-2-[[4-(dimethylamino)anilino]methyl]phenyl]propane-1,1-diol
SMILESCN(C)c1ccc(NCc2c(N)ccc(N)c2CCC(O)O)cc1
InChIInChI=1S/C18H26N4O2/c1-22(2)13-5-3-12(4-6-13)21-11-15-14(7-10-18(23)24)16(19)8-9-17(15)20/h3-6,8-9,18,21,23-24H,7,10-11,19-20H2,1-2H3
InChIKeyVMZFDBCGIOBFEQ-UHFFFAOYSA-N
XLogP1.77
TPSA107.77 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,6-diamino-2-[[4-(dimethylamino)anilino]methyl]phenyl]propane-1,1-diol?
The IUPAC name of 3-[3,6-diamino-2-[[4-(dimethylamino)anilino]methyl]phenyl]propane-1,1-diol (CID 23440224) is 3-[3,6-diamino-2-[[4-(dimethylamino)anilino]methyl]phenyl]propane-1,1-diol.
What is the SMILES notation for 3-[3,6-diamino-2-[[4-(dimethylamino)anilino]methyl]phenyl]propane-1,1-diol?
The canonical SMILES for 3-[3,6-diamino-2-[[4-(dimethylamino)anilino]methyl]phenyl]propane-1,1-diol is CN(C)c1ccc(NCc2c(N)ccc(N)c2CCC(O)O)cc1.
What is the InChIKey of 3-[3,6-diamino-2-[[4-(dimethylamino)anilino]methyl]phenyl]propane-1,1-diol?
The InChIKey is VMZFDBCGIOBFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-22(2)13-5-3-12(4-6-13)21-11-15-14(7-10-18(23)24)16(19)8-9-17(15)20/h3-6,8-9,18,21,23-24H,7,10-11,19-20H2,1-2H3.
What are the key properties of 3-[3,6-diamino-2-[[4-(dimethylamino)anilino]methyl]phenyl]propane-1,1-diol?
3-[3,6-diamino-2-[[4-(dimethylamino)anilino]methyl]phenyl]propane-1,1-diol has a molecular weight of 330.43 g/mol, XLogP of 1.77, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,6-diamino-2-[[4-(dimethylamino)anilino]methyl]phenyl]propane-1,1-diol is sourced from PubChem (CID 23440224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).