[5-[1-[3-amino-4-[amino(methyl)amino]-2-(difluoromethyl)phenyl]propyl]-2-methylphenyl]methanol

C19H25F2N3O — CID 146412932

IUPAC[5-[1-[3-amino-4-[amino(methyl)amino]-2-(difluoromethyl)phenyl]propyl]-2-methylphenyl]methanol
SMILESCCC(c1ccc(C)c(CO)c1)c1ccc(N(C)N)c(N)c1C(F)F
InChIInChI=1S/C19H25F2N3O/c1-4-14(12-6-5-11(2)13(9-12)10-25)15-7-8-16(24(3)23)18(22)17(15)19(20)21/h5-9,14,19,25H,4,10,22-23H2,1-3H3
InChIKeyUOWHKJCTFFDRHL-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.86
Rot. Bonds6

About [5-[1-[3-amino-4-[amino(methyl)amino]-2-(difluoromethyl)phenyl]propyl]-2-methylphenyl]methanol

[5-[1-[3-amino-4-[amino(methyl)amino]-2-(difluoromethyl)phenyl]propyl]-2-methylphenyl]methanol (PubChem CID 146412932) has the molecular formula C19H25F2N3O and a molecular weight of 349.43 g/mol. Its IUPAC name is [5-[1-[3-amino-4-[amino(methyl)amino]-2-(difluoromethyl)phenyl]propyl]-2-methylphenyl]methanol.

Molecular Properties

Compound Name[5-[1-[3-amino-4-[amino(methyl)amino]-2-(difluoromethyl)phenyl]propyl]-2-methylphenyl]methanol
PubChem CID146412932
Molecular FormulaC19H25F2N3O
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name[5-[1-[3-amino-4-[amino(methyl)amino]-2-(difluoromethyl)phenyl]propyl]-2-methylphenyl]methanol
SMILESCCC(c1ccc(C)c(CO)c1)c1ccc(N(C)N)c(N)c1C(F)F
InChIInChI=1S/C19H25F2N3O/c1-4-14(12-6-5-11(2)13(9-12)10-25)15-7-8-16(24(3)23)18(22)17(15)19(20)21/h5-9,14,19,25H,4,10,22-23H2,1-3H3
InChIKeyUOWHKJCTFFDRHL-UHFFFAOYSA-N
XLogP3.86
TPSA75.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[1-[3-amino-4-[amino(methyl)amino]-2-(difluoromethyl)phenyl]propyl]-2-methylphenyl]methanol?
The IUPAC name of [5-[1-[3-amino-4-[amino(methyl)amino]-2-(difluoromethyl)phenyl]propyl]-2-methylphenyl]methanol (CID 146412932) is [5-[1-[3-amino-4-[amino(methyl)amino]-2-(difluoromethyl)phenyl]propyl]-2-methylphenyl]methanol.
What is the SMILES notation for [5-[1-[3-amino-4-[amino(methyl)amino]-2-(difluoromethyl)phenyl]propyl]-2-methylphenyl]methanol?
The canonical SMILES for [5-[1-[3-amino-4-[amino(methyl)amino]-2-(difluoromethyl)phenyl]propyl]-2-methylphenyl]methanol is CCC(c1ccc(C)c(CO)c1)c1ccc(N(C)N)c(N)c1C(F)F.
What is the InChIKey of [5-[1-[3-amino-4-[amino(methyl)amino]-2-(difluoromethyl)phenyl]propyl]-2-methylphenyl]methanol?
The InChIKey is UOWHKJCTFFDRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N3O/c1-4-14(12-6-5-11(2)13(9-12)10-25)15-7-8-16(24(3)23)18(22)17(15)19(20)21/h5-9,14,19,25H,4,10,22-23H2,1-3H3.
What are the key properties of [5-[1-[3-amino-4-[amino(methyl)amino]-2-(difluoromethyl)phenyl]propyl]-2-methylphenyl]methanol?
[5-[1-[3-amino-4-[amino(methyl)amino]-2-(difluoromethyl)phenyl]propyl]-2-methylphenyl]methanol has a molecular weight of 349.43 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-[3-amino-4-[amino(methyl)amino]-2-(difluoromethyl)phenyl]propyl]-2-methylphenyl]methanol is sourced from PubChem (CID 146412932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).