N-methylmethanamine;4-prop-2-enylbenzonitrile

C12H16N2 — CID 142157746

IUPACN-methylmethanamine;4-prop-2-enylbenzonitrile
SMILESC=CCc1ccc(C#N)cc1.CNC
InChIInChI=1S/C10H9N.C2H7N/c1-2-3-9-4-6-10(8-11)7-5-9;1-3-2/h2,4-7H,1,3H2;3H,1-2H3
InChIKeyJEAZLDUGHPZSDZ-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.12
Rot. Bonds2

About N-methylmethanamine;4-prop-2-enylbenzonitrile

N-methylmethanamine;4-prop-2-enylbenzonitrile (PubChem CID 142157746) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is N-methylmethanamine;4-prop-2-enylbenzonitrile.

Molecular Properties

Compound NameN-methylmethanamine;4-prop-2-enylbenzonitrile
PubChem CID142157746
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC NameN-methylmethanamine;4-prop-2-enylbenzonitrile
SMILESC=CCc1ccc(C#N)cc1.CNC
InChIInChI=1S/C10H9N.C2H7N/c1-2-3-9-4-6-10(8-11)7-5-9;1-3-2/h2,4-7H,1,3H2;3H,1-2H3
InChIKeyJEAZLDUGHPZSDZ-UHFFFAOYSA-N
XLogP2.12
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Isopropylbenzonitrile
CID 26289
1,4-Benzenediacetonitrile
CID 69327
Benzenepropanenitrile, 4-ethyl-alpha,alpha-dimethyl-
CID 164355
2-(4-Methylbenzylidene)malononitrile
CID 263677
p-Tolylacetonitrile
CID 76280
4-Butylbenzonitrile
CID 140730
4-Ethylbenzonitrile
CID 91393
4-(Methylaminomethyl)benzonitrile
CID 10606883
4-(2-Aminoethyl)benzonitrile
CID 21912525
2-(4-Isobutylphenyl)propiononitrile
CID 108374
4-Cyanophenylacetonitrile
CID 136686
4-Ethylphenylacetonitrile
CID 142867

Frequently Asked Questions

What is the IUPAC name of N-methylmethanamine;4-prop-2-enylbenzonitrile?
The IUPAC name of N-methylmethanamine;4-prop-2-enylbenzonitrile (CID 142157746) is N-methylmethanamine;4-prop-2-enylbenzonitrile.
What is the SMILES notation for N-methylmethanamine;4-prop-2-enylbenzonitrile?
The canonical SMILES for N-methylmethanamine;4-prop-2-enylbenzonitrile is C=CCc1ccc(C#N)cc1.CNC.
What is the InChIKey of N-methylmethanamine;4-prop-2-enylbenzonitrile?
The InChIKey is JEAZLDUGHPZSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N.C2H7N/c1-2-3-9-4-6-10(8-11)7-5-9;1-3-2/h2,4-7H,1,3H2;3H,1-2H3.
What are the key properties of N-methylmethanamine;4-prop-2-enylbenzonitrile?
N-methylmethanamine;4-prop-2-enylbenzonitrile has a molecular weight of 188.27 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylmethanamine;4-prop-2-enylbenzonitrile is sourced from PubChem (CID 142157746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).