2-[2-(hydroxyamino)ethylamino]-3-(4-hydroxyphenyl)propanamide;methanimidamide;N-methylpropan-1-amine

C16H32N6O3 — CID 142338785

IUPAC2-[2-(hydroxyamino)ethylamino]-3-(4-hydroxyphenyl)propanamide;methanimidamide;N-methylpropan-1-amine
SMILESCCCNC.NC(=O)C(Cc1ccc(O)cc1)NCCNO.[H]/N=C/N
InChIInChI=1S/C11H17N3O3.C4H11N.CH4N2/c12-11(16)10(13-5-6-14-17)7-8-1-3-9(15)4-2-8;1-3-4-5-2;2-1-3/h1-4,10,13-15,17H,5-7H2,(H2,12,16);5H,3-4H2,1-2H3;1H,(H3,2,3)
InChIKeyPMLBUKQLQDRIJD-UHFFFAOYSA-N
MW356.47 g/mol
LogP-0.48
Rot. Bonds9

About 2-[2-(hydroxyamino)ethylamino]-3-(4-hydroxyphenyl)propanamide;methanimidamide;N-methylpropan-1-amine

2-[2-(hydroxyamino)ethylamino]-3-(4-hydroxyphenyl)propanamide;methanimidamide;N-methylpropan-1-amine (PubChem CID 142338785) has the molecular formula C16H32N6O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[2-(hydroxyamino)ethylamino]-3-(4-hydroxyphenyl)propanamide;methanimidamide;N-methylpropan-1-amine.

Molecular Properties

Compound Name2-[2-(hydroxyamino)ethylamino]-3-(4-hydroxyphenyl)propanamide;methanimidamide;N-methylpropan-1-amine
PubChem CID142338785
Molecular FormulaC16H32N6O3
Molecular Weight356.47 g/mol
Exact Mass356.25
IUPAC Name2-[2-(hydroxyamino)ethylamino]-3-(4-hydroxyphenyl)propanamide;methanimidamide;N-methylpropan-1-amine
SMILESCCCNC.NC(=O)C(Cc1ccc(O)cc1)NCCNO.[H]/N=C/N
InChIInChI=1S/C11H17N3O3.C4H11N.CH4N2/c12-11(16)10(13-5-6-14-17)7-8-1-3-9(15)4-2-8;1-3-4-5-2;2-1-3/h1-4,10,13-15,17H,5-7H2,(H2,12,16);5H,3-4H2,1-2H3;1H,(H3,2,3)
InChIKeyPMLBUKQLQDRIJD-UHFFFAOYSA-N
XLogP-0.48
TPSA169.51 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.47
LogP ≤ 5-0.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 2-[2-(hydroxyamino)ethylamino]-3-(4-hydroxyphenyl)propanamide;methanimidamide;N-methylpropan-1-amine?
The IUPAC name of 2-[2-(hydroxyamino)ethylamino]-3-(4-hydroxyphenyl)propanamide;methanimidamide;N-methylpropan-1-amine (CID 142338785) is 2-[2-(hydroxyamino)ethylamino]-3-(4-hydroxyphenyl)propanamide;methanimidamide;N-methylpropan-1-amine.
What is the SMILES notation for 2-[2-(hydroxyamino)ethylamino]-3-(4-hydroxyphenyl)propanamide;methanimidamide;N-methylpropan-1-amine?
The canonical SMILES for 2-[2-(hydroxyamino)ethylamino]-3-(4-hydroxyphenyl)propanamide;methanimidamide;N-methylpropan-1-amine is CCCNC.NC(=O)C(Cc1ccc(O)cc1)NCCNO.[H]/N=C/N.
What is the InChIKey of 2-[2-(hydroxyamino)ethylamino]-3-(4-hydroxyphenyl)propanamide;methanimidamide;N-methylpropan-1-amine?
The InChIKey is PMLBUKQLQDRIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3.C4H11N.CH4N2/c12-11(16)10(13-5-6-14-17)7-8-1-3-9(15)4-2-8;1-3-4-5-2;2-1-3/h1-4,10,13-15,17H,5-7H2,(H2,12,16);5H,3-4H2,1-2H3;1H,(H3,2,3).
What are the key properties of 2-[2-(hydroxyamino)ethylamino]-3-(4-hydroxyphenyl)propanamide;methanimidamide;N-methylpropan-1-amine?
2-[2-(hydroxyamino)ethylamino]-3-(4-hydroxyphenyl)propanamide;methanimidamide;N-methylpropan-1-amine has a molecular weight of 356.47 g/mol, XLogP of -0.48, 9 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxyamino)ethylamino]-3-(4-hydroxyphenyl)propanamide;methanimidamide;N-methylpropan-1-amine is sourced from PubChem (CID 142338785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).