4-[[methyl-[1-(1-phenyltetrazol-5-yl)ethyl]amino]methyl]benzonitrile

C18H18N6 — CID 87016428

IUPAC4-[[methyl-[1-(1-phenyltetrazol-5-yl)ethyl]amino]methyl]benzonitrile
SMILESCC(c1nnnn1-c1ccccc1)N(C)Cc1ccc(C#N)cc1
InChIInChI=1S/C18H18N6/c1-14(23(2)13-16-10-8-15(12-19)9-11-16)18-20-21-22-24(18)17-6-4-3-5-7-17/h3-11,14H,13H2,1-2H3
InChIKeyMJJSCRKIPGLXED-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.73
Rot. Bonds5

About 4-[[methyl-[1-(1-phenyltetrazol-5-yl)ethyl]amino]methyl]benzonitrile

4-[[methyl-[1-(1-phenyltetrazol-5-yl)ethyl]amino]methyl]benzonitrile (PubChem CID 87016428) has the molecular formula C18H18N6 and a molecular weight of 318.38 g/mol. Its IUPAC name is 4-[[methyl-[1-(1-phenyltetrazol-5-yl)ethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[methyl-[1-(1-phenyltetrazol-5-yl)ethyl]amino]methyl]benzonitrile
PubChem CID87016428
Molecular FormulaC18H18N6
Molecular Weight318.38 g/mol
Exact Mass318.16
IUPAC Name4-[[methyl-[1-(1-phenyltetrazol-5-yl)ethyl]amino]methyl]benzonitrile
SMILESCC(c1nnnn1-c1ccccc1)N(C)Cc1ccc(C#N)cc1
InChIInChI=1S/C18H18N6/c1-14(23(2)13-16-10-8-15(12-19)9-11-16)18-20-21-22-24(18)17-6-4-3-5-7-17/h3-11,14H,13H2,1-2H3
InChIKeyMJJSCRKIPGLXED-UHFFFAOYSA-N
XLogP2.73
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[1-(1-phenyltetrazol-5-yl)ethyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[methyl-[1-(1-phenyltetrazol-5-yl)ethyl]amino]methyl]benzonitrile (CID 87016428) is 4-[[methyl-[1-(1-phenyltetrazol-5-yl)ethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[methyl-[1-(1-phenyltetrazol-5-yl)ethyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[methyl-[1-(1-phenyltetrazol-5-yl)ethyl]amino]methyl]benzonitrile is CC(c1nnnn1-c1ccccc1)N(C)Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[methyl-[1-(1-phenyltetrazol-5-yl)ethyl]amino]methyl]benzonitrile?
The InChIKey is MJJSCRKIPGLXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6/c1-14(23(2)13-16-10-8-15(12-19)9-11-16)18-20-21-22-24(18)17-6-4-3-5-7-17/h3-11,14H,13H2,1-2H3.
What are the key properties of 4-[[methyl-[1-(1-phenyltetrazol-5-yl)ethyl]amino]methyl]benzonitrile?
4-[[methyl-[1-(1-phenyltetrazol-5-yl)ethyl]amino]methyl]benzonitrile has a molecular weight of 318.38 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[1-(1-phenyltetrazol-5-yl)ethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 87016428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).