(Z)-2-(aminomethyl)-3-(4-methylphenyl)prop-2-enenitrile

C11H12N2 — CID 101395517

IUPAC(Z)-2-(aminomethyl)-3-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C=C(\C#N)CN)cc1
InChIInChI=1S/C11H12N2/c1-9-2-4-10(5-3-9)6-11(7-12)8-13/h2-6H,7,12H2,1H3/b11-6-
InChIKeyGFTONUGAYHYCAU-WDZFZDKYSA-N
MW172.23 g/mol
LogP1.86
Rot. Bonds2

About (Z)-2-(aminomethyl)-3-(4-methylphenyl)prop-2-enenitrile

(Z)-2-(aminomethyl)-3-(4-methylphenyl)prop-2-enenitrile (PubChem CID 101395517) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is (Z)-2-(aminomethyl)-3-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(aminomethyl)-3-(4-methylphenyl)prop-2-enenitrile
PubChem CID101395517
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name(Z)-2-(aminomethyl)-3-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C=C(\C#N)CN)cc1
InChIInChI=1S/C11H12N2/c1-9-2-4-10(5-3-9)6-11(7-12)8-13/h2-6H,7,12H2,1H3/b11-6-
InChIKeyGFTONUGAYHYCAU-WDZFZDKYSA-N
XLogP1.86
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(aminomethyl)-3-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(aminomethyl)-3-(4-methylphenyl)prop-2-enenitrile (CID 101395517) is (Z)-2-(aminomethyl)-3-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(aminomethyl)-3-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(aminomethyl)-3-(4-methylphenyl)prop-2-enenitrile is Cc1ccc(/C=C(\C#N)CN)cc1.
What is the InChIKey of (Z)-2-(aminomethyl)-3-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is GFTONUGAYHYCAU-WDZFZDKYSA-N. The full InChI is InChI=1S/C11H12N2/c1-9-2-4-10(5-3-9)6-11(7-12)8-13/h2-6H,7,12H2,1H3/b11-6-.
What are the key properties of (Z)-2-(aminomethyl)-3-(4-methylphenyl)prop-2-enenitrile?
(Z)-2-(aminomethyl)-3-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 172.23 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(aminomethyl)-3-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 101395517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).