4-[[cyanomethyl(ethyl)amino]methyl]-3-methylbenzonitrile

C13H15N3 — CID 114480910

IUPAC4-[[cyanomethyl(ethyl)amino]methyl]-3-methylbenzonitrile
SMILESCCN(CC#N)Cc1ccc(C#N)cc1C
InChIInChI=1S/C13H15N3/c1-3-16(7-6-14)10-13-5-4-12(9-15)8-11(13)2/h4-5,8H,3,7,10H2,1-2H3
InChIKeyGRJCJUZZWXGDFC-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.21
Rot. Bonds4

About 4-[[cyanomethyl(ethyl)amino]methyl]-3-methylbenzonitrile

4-[[cyanomethyl(ethyl)amino]methyl]-3-methylbenzonitrile (PubChem CID 114480910) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-[[cyanomethyl(ethyl)amino]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[cyanomethyl(ethyl)amino]methyl]-3-methylbenzonitrile
PubChem CID114480910
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC Name4-[[cyanomethyl(ethyl)amino]methyl]-3-methylbenzonitrile
SMILESCCN(CC#N)Cc1ccc(C#N)cc1C
InChIInChI=1S/C13H15N3/c1-3-16(7-6-14)10-13-5-4-12(9-15)8-11(13)2/h4-5,8H,3,7,10H2,1-2H3
InChIKeyGRJCJUZZWXGDFC-UHFFFAOYSA-N
XLogP2.21
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[ethyl(furan-2-ylmethyl)amino]methyl]-3-methylbenzonitrile
CID 114481043
4-[[ethyl-[(6-methyl-2-pyridinyl)methyl]amino]methyl]-3-methylbenzonitrile
CID 114481266
4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-methylbenzonitrile
CID 114481121
3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile
CID 114480950
2-[(4-cyano-2-methylphenyl)methyl-propylamino]-N-methylacetamide
CID 114481086
4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114481303
4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114484816
4-[[2-hydroxypropyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114481157
4-(ethylsulfanylmethyl)-3-methylbenzonitrile
CID 114483972
4-[[cycloheptyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114481012
4-[[ethyl(prop-2-enyl)amino]methyl]-3-fluorobenzonitrile
CID 47038993
4-[(N-butylanilino)methyl]-3-methylbenzonitrile
CID 114481226

Frequently Asked Questions

What is the IUPAC name of 4-[[cyanomethyl(ethyl)amino]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[cyanomethyl(ethyl)amino]methyl]-3-methylbenzonitrile (CID 114480910) is 4-[[cyanomethyl(ethyl)amino]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[cyanomethyl(ethyl)amino]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[cyanomethyl(ethyl)amino]methyl]-3-methylbenzonitrile is CCN(CC#N)Cc1ccc(C#N)cc1C.
What is the InChIKey of 4-[[cyanomethyl(ethyl)amino]methyl]-3-methylbenzonitrile?
The InChIKey is GRJCJUZZWXGDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3/c1-3-16(7-6-14)10-13-5-4-12(9-15)8-11(13)2/h4-5,8H,3,7,10H2,1-2H3.
What are the key properties of 4-[[cyanomethyl(ethyl)amino]methyl]-3-methylbenzonitrile?
4-[[cyanomethyl(ethyl)amino]methyl]-3-methylbenzonitrile has a molecular weight of 213.28 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyanomethyl(ethyl)amino]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114480910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).