(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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Related Compounds

(Z)-1-[4-(2-cyclopropylethynyl)-2-methylphenyl]ethene-1,2-diamine
CID 164858289
(Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-N-methylprop-1-ene-1,2-diamine
CID 164858541
(2E)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-(2,2-difluoropropoxy)-2-hydrazinylidenepropan-1-imine
CID 164856668
2-[4-[[5-(2-cyclopropylethynyl)-2-methylphenyl]-difluoromethyl]triazol-1-yl]-N,N-dimethylacetamide
CID 170762975
(Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-3-(oxan-2-ylmethylimino)prop-1-en-1-amine
CID 164858078
(E)-1-[5-(2-cyclopropylethynyl)-2-methylphenyl]sulfanyl-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine
CID 164857285
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(2-methoxyethyl)triazole
CID 164856807
(Z)-3-[6-(2-cyclopropylethynyl)indazol-1-yl]-4-methoxy-2-oxobut-3-enal
CID 170063313
4-(2-cyclopropylethynyl)pyridine
CID 122242573
ethane;methyl 4-(2-cyclopentylethynyl)-2-phosphanylbenzoate
CID 143533135
(Z)-1-[4-(2-cyclopropylethynyl)-2-methylphenyl]-N'-(morpholin-3-ylmethyl)ethene-1,2-diamine
CID 164857963
[3-(2-cyclopropylethynyl)phenyl]methanamine
CID 122242647

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).