3-[5-[[cyclohexyl(methyl)amino]methyl]tetrazol-1-yl]benzonitrile

C16H20N6 — CID 175996234

IUPAC3-[5-[[cyclohexyl(methyl)amino]methyl]tetrazol-1-yl]benzonitrile
SMILESCN(Cc1nnnn1-c1cccc(C#N)c1)C1CCCCC1
InChIInChI=1S/C16H20N6/c1-21(14-7-3-2-4-8-14)12-16-18-19-20-22(16)15-9-5-6-13(10-15)11-17/h5-6,9-10,14H,2-4,7-8,12H2,1H3
InChIKeyOFOAIOUPYILUIJ-UHFFFAOYSA-N
MW296.38 g/mol
LogP2.30
Rot. Bonds4

About 3-[5-[[cyclohexyl(methyl)amino]methyl]tetrazol-1-yl]benzonitrile

3-[5-[[cyclohexyl(methyl)amino]methyl]tetrazol-1-yl]benzonitrile (PubChem CID 175996234) has the molecular formula C16H20N6 and a molecular weight of 296.38 g/mol. Its IUPAC name is 3-[5-[[cyclohexyl(methyl)amino]methyl]tetrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[[cyclohexyl(methyl)amino]methyl]tetrazol-1-yl]benzonitrile
PubChem CID175996234
Molecular FormulaC16H20N6
Molecular Weight296.38 g/mol
Exact Mass296.17
IUPAC Name3-[5-[[cyclohexyl(methyl)amino]methyl]tetrazol-1-yl]benzonitrile
SMILESCN(Cc1nnnn1-c1cccc(C#N)c1)C1CCCCC1
InChIInChI=1S/C16H20N6/c1-21(14-7-3-2-4-8-14)12-16-18-19-20-22(16)15-9-5-6-13(10-15)11-17/h5-6,9-10,14H,2-4,7-8,12H2,1H3
InChIKeyOFOAIOUPYILUIJ-UHFFFAOYSA-N
XLogP2.30
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]methyl]benzonitrile
CID 87021498
trans-(1R,3R)-N-methyl-3-methylsulfanyl-N-[(1-phenyltetrazol-5-yl)methyl]cyclopentan-1-amine
CID 98775328
4-[[cycloheptyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114481012
3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzonitrile
CID 102665289
4-[[cycloheptyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 43409299
3-[1-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]ethyl]benzonitrile
CID 154754066
4-[[cyclopentyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 43213307
3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzonitrile
CID 62545532
N,2-dimethyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]cyclohexan-1-amine
CID 112844003
3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]benzonitrile
CID 60732885
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)benzonitrile
CID 102816646
3-[5-[(dimethylamino)methyl]tetrazol-1-yl]benzoic acid;hydrochloride
CID 53444484

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[cyclohexyl(methyl)amino]methyl]tetrazol-1-yl]benzonitrile?
The IUPAC name of 3-[5-[[cyclohexyl(methyl)amino]methyl]tetrazol-1-yl]benzonitrile (CID 175996234) is 3-[5-[[cyclohexyl(methyl)amino]methyl]tetrazol-1-yl]benzonitrile.
What is the SMILES notation for 3-[5-[[cyclohexyl(methyl)amino]methyl]tetrazol-1-yl]benzonitrile?
The canonical SMILES for 3-[5-[[cyclohexyl(methyl)amino]methyl]tetrazol-1-yl]benzonitrile is CN(Cc1nnnn1-c1cccc(C#N)c1)C1CCCCC1.
What is the InChIKey of 3-[5-[[cyclohexyl(methyl)amino]methyl]tetrazol-1-yl]benzonitrile?
The InChIKey is OFOAIOUPYILUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6/c1-21(14-7-3-2-4-8-14)12-16-18-19-20-22(16)15-9-5-6-13(10-15)11-17/h5-6,9-10,14H,2-4,7-8,12H2,1H3.
What are the key properties of 3-[5-[[cyclohexyl(methyl)amino]methyl]tetrazol-1-yl]benzonitrile?
3-[5-[[cyclohexyl(methyl)amino]methyl]tetrazol-1-yl]benzonitrile has a molecular weight of 296.38 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[cyclohexyl(methyl)amino]methyl]tetrazol-1-yl]benzonitrile is sourced from PubChem (CID 175996234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).