3-[3-hydroxybutyl(methyl)amino]-2-phenylpropanimidamide

C14H23N3O — CID 113499633

IUPAC3-[3-hydroxybutyl(methyl)amino]-2-phenylpropanimidamide
SMILES[H]/N=C(\N)C(CN(C)CCC(C)O)c1ccccc1
InChIInChI=1S/C14H23N3O/c1-11(18)8-9-17(2)10-13(14(15)16)12-6-4-3-5-7-12/h3-7,11,13,18H,8-10H2,1-2H3,(H3,15,16)
InChIKeyINGIZMJPHWYRFW-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.41
Rot. Bonds7

About 3-[3-hydroxybutyl(methyl)amino]-2-phenylpropanimidamide

3-[3-hydroxybutyl(methyl)amino]-2-phenylpropanimidamide (PubChem CID 113499633) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 3-[3-hydroxybutyl(methyl)amino]-2-phenylpropanimidamide.

Molecular Properties

Compound Name3-[3-hydroxybutyl(methyl)amino]-2-phenylpropanimidamide
PubChem CID113499633
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name3-[3-hydroxybutyl(methyl)amino]-2-phenylpropanimidamide
SMILES[H]/N=C(\N)C(CN(C)CCC(C)O)c1ccccc1
InChIInChI=1S/C14H23N3O/c1-11(18)8-9-17(2)10-13(14(15)16)12-6-4-3-5-7-12/h3-7,11,13,18H,8-10H2,1-2H3,(H3,15,16)
InChIKeyINGIZMJPHWYRFW-UHFFFAOYSA-N
XLogP1.41
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxybutyl(methyl)amino]-2-phenylpropanimidamide?
The IUPAC name of 3-[3-hydroxybutyl(methyl)amino]-2-phenylpropanimidamide (CID 113499633) is 3-[3-hydroxybutyl(methyl)amino]-2-phenylpropanimidamide.
What is the SMILES notation for 3-[3-hydroxybutyl(methyl)amino]-2-phenylpropanimidamide?
The canonical SMILES for 3-[3-hydroxybutyl(methyl)amino]-2-phenylpropanimidamide is [H]/N=C(\N)C(CN(C)CCC(C)O)c1ccccc1.
What is the InChIKey of 3-[3-hydroxybutyl(methyl)amino]-2-phenylpropanimidamide?
The InChIKey is INGIZMJPHWYRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-11(18)8-9-17(2)10-13(14(15)16)12-6-4-3-5-7-12/h3-7,11,13,18H,8-10H2,1-2H3,(H3,15,16).
What are the key properties of 3-[3-hydroxybutyl(methyl)amino]-2-phenylpropanimidamide?
3-[3-hydroxybutyl(methyl)amino]-2-phenylpropanimidamide has a molecular weight of 249.36 g/mol, XLogP of 1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxybutyl(methyl)amino]-2-phenylpropanimidamide is sourced from PubChem (CID 113499633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).