(Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-methoxybut-1-ene-1,2-diamine

C17H22N2O — CID 164858278

IUPAC(Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-methoxybut-1-ene-1,2-diamine
SMILESCOC(C)(/C(N)=C/N)c1cc(C#CC2CC2)ccc1C
InChIInChI=1S/C17H22N2O/c1-12-4-5-14(9-8-13-6-7-13)10-15(12)17(2,20-3)16(19)11-18/h4-5,10-11,13H,6-7,18-19H2,1-3H3/b16-11-
InChIKeyUQLVQPYHRSPJSY-WJDWOHSUSA-N
MW270.38 g/mol
LogP2.38
Rot. Bonds3

About (Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-methoxybut-1-ene-1,2-diamine

(Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-methoxybut-1-ene-1,2-diamine (PubChem CID 164858278) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is (Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-methoxybut-1-ene-1,2-diamine.

Molecular Properties

Compound Name(Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-methoxybut-1-ene-1,2-diamine
PubChem CID164858278
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name(Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-methoxybut-1-ene-1,2-diamine
SMILESCOC(C)(/C(N)=C/N)c1cc(C#CC2CC2)ccc1C
InChIInChI=1S/C17H22N2O/c1-12-4-5-14(9-8-13-6-7-13)10-15(12)17(2,20-3)16(19)11-18/h4-5,10-11,13H,6-7,18-19H2,1-3H3/b16-11-
InChIKeyUQLVQPYHRSPJSY-WJDWOHSUSA-N
XLogP2.38
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-methoxybut-1-ene-1,2-diamine?
The IUPAC name of (Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-methoxybut-1-ene-1,2-diamine (CID 164858278) is (Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-methoxybut-1-ene-1,2-diamine.
What is the SMILES notation for (Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-methoxybut-1-ene-1,2-diamine?
The canonical SMILES for (Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-methoxybut-1-ene-1,2-diamine is COC(C)(/C(N)=C/N)c1cc(C#CC2CC2)ccc1C.
What is the InChIKey of (Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-methoxybut-1-ene-1,2-diamine?
The InChIKey is UQLVQPYHRSPJSY-WJDWOHSUSA-N. The full InChI is InChI=1S/C17H22N2O/c1-12-4-5-14(9-8-13-6-7-13)10-15(12)17(2,20-3)16(19)11-18/h4-5,10-11,13H,6-7,18-19H2,1-3H3/b16-11-.
What are the key properties of (Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-methoxybut-1-ene-1,2-diamine?
(Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-methoxybut-1-ene-1,2-diamine has a molecular weight of 270.38 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-methoxybut-1-ene-1,2-diamine is sourced from PubChem (CID 164858278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).