(Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-3-(oxan-2-ylmethylimino)prop-1-en-1-amine

C21H26N2O — CID 164858078

IUPAC(Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-3-(oxan-2-ylmethylimino)prop-1-en-1-amine
SMILESCc1cc(C#CC2CC2)ccc1C(=C/N)/C=N/CC1CCCCO1
InChIInChI=1S/C21H26N2O/c1-16-12-18(8-7-17-5-6-17)9-10-21(16)19(13-22)14-23-15-20-4-2-3-11-24-20/h9-10,12-14,17,20H,2-6,11,15,22H2,1H3/b19-13+,23-14+
InChIKeyGAUSDUQWJNKUKY-KAVVDJPUSA-N
MW322.45 g/mol
LogP3.70
Rot. Bonds4

About (Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-3-(oxan-2-ylmethylimino)prop-1-en-1-amine

(Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-3-(oxan-2-ylmethylimino)prop-1-en-1-amine (PubChem CID 164858078) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is (Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-3-(oxan-2-ylmethylimino)prop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-3-(oxan-2-ylmethylimino)prop-1-en-1-amine
PubChem CID164858078
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name(Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-3-(oxan-2-ylmethylimino)prop-1-en-1-amine
SMILESCc1cc(C#CC2CC2)ccc1C(=C/N)/C=N/CC1CCCCO1
InChIInChI=1S/C21H26N2O/c1-16-12-18(8-7-17-5-6-17)9-10-21(16)19(13-22)14-23-15-20-4-2-3-11-24-20/h9-10,12-14,17,20H,2-6,11,15,22H2,1H3/b19-13+,23-14+
InChIKeyGAUSDUQWJNKUKY-KAVVDJPUSA-N
XLogP3.70
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[4-(2-cyclopropylethynyl)-2-(3,3-dimethylazetidin-1-yl)phenyl]-2-hydrazinylidene-N-(oxan-2-ylmethyl)ethanimine
CID 164857594
(Z)-1-[4-(2-cyclopropylethynyl)-2-methylphenyl]ethene-1,2-diamine
CID 164858289
(2Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-2-hydrazinylidene-N-(oxan-3-ylmethyl)ethanimine
CID 164857841
(2E)-2-[6-(2-cyclopropylethynyl)-4-methylpyridazin-3-yl]-2-hydrazinylidene-N-(oxan-2-ylmethyl)ethanimine
CID 164858110
(2Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-N-[(5,5-dimethyloxolan-2-yl)methyl]-2-hydrazinylideneethanimine
CID 164856690
[4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidoyl]oxycarbonyl-(oxan-2-ylmethyl)azanium
CID 164858501
(2Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-2-hydrazinylidene-N-[(1-methylpiperidin-2-yl)methyl]ethanimine
CID 164856823
(2E)-2-[5-[2-(3,3-difluorocyclobutyl)ethynyl]-3-methyl-2-pyridinyl]-2-hydrazinylidene-N-(oxan-2-ylmethyl)ethanimine
CID 164857981
oxan-2-ylmethylcarbamoyl 4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidate
CID 164858502
(Z)-1-[4-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-methylphenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164857931
[3-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]azetidin-3-yl]methanamine
CID 164857824
(2Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-2-hydrazinylidene-N-(oxan-3-yl)ethanimine
CID 164857293

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-3-(oxan-2-ylmethylimino)prop-1-en-1-amine?
The IUPAC name of (Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-3-(oxan-2-ylmethylimino)prop-1-en-1-amine (CID 164858078) is (Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-3-(oxan-2-ylmethylimino)prop-1-en-1-amine.
What is the SMILES notation for (Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-3-(oxan-2-ylmethylimino)prop-1-en-1-amine?
The canonical SMILES for (Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-3-(oxan-2-ylmethylimino)prop-1-en-1-amine is Cc1cc(C#CC2CC2)ccc1C(=C/N)/C=N/CC1CCCCO1.
What is the InChIKey of (Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-3-(oxan-2-ylmethylimino)prop-1-en-1-amine?
The InChIKey is GAUSDUQWJNKUKY-KAVVDJPUSA-N. The full InChI is InChI=1S/C21H26N2O/c1-16-12-18(8-7-17-5-6-17)9-10-21(16)19(13-22)14-23-15-20-4-2-3-11-24-20/h9-10,12-14,17,20H,2-6,11,15,22H2,1H3/b19-13+,23-14+.
What are the key properties of (Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-3-(oxan-2-ylmethylimino)prop-1-en-1-amine?
(Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-3-(oxan-2-ylmethylimino)prop-1-en-1-amine has a molecular weight of 322.45 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-3-(oxan-2-ylmethylimino)prop-1-en-1-amine is sourced from PubChem (CID 164858078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).