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

C16H20N2 — CID 164858541

IUPAC(Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-N-methylprop-1-ene-1,2-diamine
SMILESCN/C=C(\N)Cc1cc(C#CC2CC2)ccc1C
InChIInChI=1S/C16H20N2/c1-12-3-4-14(8-7-13-5-6-13)9-15(12)10-16(17)11-18-2/h3-4,9,11,13,18H,5-6,10,17H2,1-2H3/b16-11-
InChIKeyKWMDUFMHOUBAPP-WJDWOHSUSA-N
MW240.35 g/mol
LogP2.32
Rot. Bonds3

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

(Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-N-methylprop-1-ene-1,2-diamine (PubChem CID 164858541) has the molecular formula C16H20N2 and a molecular weight of 240.35 g/mol. Its IUPAC name is (Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-N-methylprop-1-ene-1,2-diamine.

Molecular Properties

Compound Name(Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-N-methylprop-1-ene-1,2-diamine
PubChem CID164858541
Molecular FormulaC16H20N2
Molecular Weight240.35 g/mol
Exact Mass240.16
IUPAC Name(Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-N-methylprop-1-ene-1,2-diamine
SMILESCN/C=C(\N)Cc1cc(C#CC2CC2)ccc1C
InChIInChI=1S/C16H20N2/c1-12-3-4-14(8-7-13-5-6-13)9-15(12)10-16(17)11-18-2/h3-4,9,11,13,18H,5-6,10,17H2,1-2H3/b16-11-
InChIKeyKWMDUFMHOUBAPP-WJDWOHSUSA-N
XLogP2.32
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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]-3-methoxybut-1-ene-1,2-diamine
CID 164858278
(E)-1-[5-(2-cyclopropylethynyl)-2-methylphenyl]sulfanyl-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine
CID 164857285
(Z)-1-[4-(2-cyclopropylethynyl)-2-methylphenyl]-N'-(morpholin-3-ylmethyl)ethene-1,2-diamine
CID 164857963
[3-(2-cyclopropylethynyl)phenyl]methanamine
CID 122242647
2-[4-[[5-(2-cyclopropylethynyl)-2-methylphenyl]-difluoromethyl]triazol-1-yl]-N,N-dimethylacetamide
CID 170762975
(2Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-2-hydrazinylidene-N-[(1-methylpiperidin-2-yl)methyl]ethanimine
CID 164856823
(2Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-2-hydrazinylidene-N-(oxan-3-yl)ethanimine
CID 164857293
N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[3-(dimethylamino)-3-oxopropyl]-N-methyltriazole-4-carboxamide
CID 170762692
(Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-3-(oxan-2-ylmethylimino)prop-1-en-1-amine
CID 164858078
N-[[4-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-2-(1,4-dioxan-2-yl)acetamide
CID 176847024
(2E)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-3-(2,2-difluoropropoxy)-2-hydrazinylidenepropan-1-imine
CID 164856668

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-N-methylprop-1-ene-1,2-diamine?
The IUPAC name of (Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-N-methylprop-1-ene-1,2-diamine (CID 164858541) is (Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-N-methylprop-1-ene-1,2-diamine.
What is the SMILES notation for (Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-N-methylprop-1-ene-1,2-diamine?
The canonical SMILES for (Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-N-methylprop-1-ene-1,2-diamine is CN/C=C(\N)Cc1cc(C#CC2CC2)ccc1C.
What is the InChIKey of (Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-N-methylprop-1-ene-1,2-diamine?
The InChIKey is KWMDUFMHOUBAPP-WJDWOHSUSA-N. The full InChI is InChI=1S/C16H20N2/c1-12-3-4-14(8-7-13-5-6-13)9-15(12)10-16(17)11-18-2/h3-4,9,11,13,18H,5-6,10,17H2,1-2H3/b16-11-.
What are the key properties of (Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-N-methylprop-1-ene-1,2-diamine?
(Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-N-methylprop-1-ene-1,2-diamine has a molecular weight of 240.35 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-N-methylprop-1-ene-1,2-diamine is sourced from PubChem (CID 164858541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).