1-[amino(methyl)amino]-2-(4-chlorophenyl)but-3-en-2-ol

C11H15ClN2O — CID 13419423

IUPAC1-[amino(methyl)amino]-2-(4-chlorophenyl)but-3-en-2-ol
SMILESC=CC(O)(CN(C)N)c1ccc(Cl)cc1
InChIInChI=1S/C11H15ClN2O/c1-3-11(15,8-14(2)13)9-4-6-10(12)7-5-9/h3-7,15H,1,8,13H2,2H3
InChIKeyMYSPZCAPATWZJD-UHFFFAOYSA-N
MW226.71 g/mol
LogP1.52
Rot. Bonds4

About 1-[amino(methyl)amino]-2-(4-chlorophenyl)but-3-en-2-ol

1-[amino(methyl)amino]-2-(4-chlorophenyl)but-3-en-2-ol (PubChem CID 13419423) has the molecular formula C11H15ClN2O and a molecular weight of 226.71 g/mol. Its IUPAC name is 1-[amino(methyl)amino]-2-(4-chlorophenyl)but-3-en-2-ol.

Molecular Properties

Compound Name1-[amino(methyl)amino]-2-(4-chlorophenyl)but-3-en-2-ol
PubChem CID13419423
Molecular FormulaC11H15ClN2O
Molecular Weight226.71 g/mol
Exact Mass226.09
IUPAC Name1-[amino(methyl)amino]-2-(4-chlorophenyl)but-3-en-2-ol
SMILESC=CC(O)(CN(C)N)c1ccc(Cl)cc1
InChIInChI=1S/C11H15ClN2O/c1-3-11(15,8-14(2)13)9-4-6-10(12)7-5-9/h3-7,15H,1,8,13H2,2H3
InChIKeyMYSPZCAPATWZJD-UHFFFAOYSA-N
XLogP1.52
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.71
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 1-[amino(methyl)amino]-2-(4-chlorophenyl)but-3-en-2-ol?
The IUPAC name of 1-[amino(methyl)amino]-2-(4-chlorophenyl)but-3-en-2-ol (CID 13419423) is 1-[amino(methyl)amino]-2-(4-chlorophenyl)but-3-en-2-ol.
What is the SMILES notation for 1-[amino(methyl)amino]-2-(4-chlorophenyl)but-3-en-2-ol?
The canonical SMILES for 1-[amino(methyl)amino]-2-(4-chlorophenyl)but-3-en-2-ol is C=CC(O)(CN(C)N)c1ccc(Cl)cc1.
What is the InChIKey of 1-[amino(methyl)amino]-2-(4-chlorophenyl)but-3-en-2-ol?
The InChIKey is MYSPZCAPATWZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O/c1-3-11(15,8-14(2)13)9-4-6-10(12)7-5-9/h3-7,15H,1,8,13H2,2H3.
What are the key properties of 1-[amino(methyl)amino]-2-(4-chlorophenyl)but-3-en-2-ol?
1-[amino(methyl)amino]-2-(4-chlorophenyl)but-3-en-2-ol has a molecular weight of 226.71 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino(methyl)amino]-2-(4-chlorophenyl)but-3-en-2-ol is sourced from PubChem (CID 13419423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).