3-[1-(cyanomethylamino)ethyl]benzonitrile

C11H11N3 — CID 130736059

IUPAC3-[1-(cyanomethylamino)ethyl]benzonitrile
SMILESCC(NCC#N)c1cccc(C#N)c1
InChIInChI=1S/C11H11N3/c1-9(14-6-5-12)11-4-2-3-10(7-11)8-13/h2-4,7,9,14H,6H2,1H3
InChIKeyZWHYFGHFBLPPOO-UHFFFAOYSA-N
MW185.23 g/mol
LogP1.73
Rot. Bonds3

About 3-[1-(cyanomethylamino)ethyl]benzonitrile

3-[1-(cyanomethylamino)ethyl]benzonitrile (PubChem CID 130736059) has the molecular formula C11H11N3 and a molecular weight of 185.23 g/mol. Its IUPAC name is 3-[1-(cyanomethylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-(cyanomethylamino)ethyl]benzonitrile
PubChem CID130736059
Molecular FormulaC11H11N3
Molecular Weight185.23 g/mol
Exact Mass185.10
IUPAC Name3-[1-(cyanomethylamino)ethyl]benzonitrile
SMILESCC(NCC#N)c1cccc(C#N)c1
InChIInChI=1S/C11H11N3/c1-9(14-6-5-12)11-4-2-3-10(7-11)8-13/h2-4,7,9,14H,6H2,1H3
InChIKeyZWHYFGHFBLPPOO-UHFFFAOYSA-N
XLogP1.73
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(1R)-1-(ethylamino)ethyl]benzonitrile
CID 93280862
3-[1-(2-methoxyethylamino)ethyl]benzonitrile
CID 43756311
3-[1-[(3-methyl-2-propan-2-ylbutyl)amino]ethyl]benzonitrile
CID 102903956
3-(1-hydrazinylethyl)benzonitrile
CID 63990931
3-[1-(cyclobutylmethylamino)ethyl]benzonitrile
CID 43775260
3-[1-(cyclohexylmethylamino)ethyl]benzonitrile
CID 43775658
3-[1-(1-phenylethylamino)ethyl]benzonitrile
CID 43755971
3-[1-[1-(3-hydroxyphenyl)ethylamino]ethyl]benzonitrile
CID 43791627
3-[1-[(4-ethylcyclohexyl)methylamino]ethyl]benzonitrile
CID 60973082
2-[1-(3-cyanophenyl)ethylamino]ethylurea
CID 83110158
3-[1-(3-cyanoanilino)ethyl]benzonitrile
CID 43762552
3-[1-(4-methylpentan-2-ylamino)ethyl]benzonitrile
CID 43775771

Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyanomethylamino)ethyl]benzonitrile?
The IUPAC name of 3-[1-(cyanomethylamino)ethyl]benzonitrile (CID 130736059) is 3-[1-(cyanomethylamino)ethyl]benzonitrile.
What is the SMILES notation for 3-[1-(cyanomethylamino)ethyl]benzonitrile?
The canonical SMILES for 3-[1-(cyanomethylamino)ethyl]benzonitrile is CC(NCC#N)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-(cyanomethylamino)ethyl]benzonitrile?
The InChIKey is ZWHYFGHFBLPPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3/c1-9(14-6-5-12)11-4-2-3-10(7-11)8-13/h2-4,7,9,14H,6H2,1H3.
What are the key properties of 3-[1-(cyanomethylamino)ethyl]benzonitrile?
3-[1-(cyanomethylamino)ethyl]benzonitrile has a molecular weight of 185.23 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyanomethylamino)ethyl]benzonitrile is sourced from PubChem (CID 130736059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).