3-[[[4-(cyanomethyl)cyclohexyl]amino]methyl]benzonitrile;propane

C19H27N3 — CID 145394544

IUPAC3-[[[4-(cyanomethyl)cyclohexyl]amino]methyl]benzonitrile;propane
SMILESCCC.N#CCC1CCC(NCc2cccc(C#N)c2)CC1
InChIInChI=1S/C16H19N3.C3H8/c17-9-8-13-4-6-16(7-5-13)19-12-15-3-1-2-14(10-15)11-18;1-3-2/h1-3,10,13,16,19H,4-8,12H2;3H2,1-2H3
InChIKeyGIESPRJPWJNOEA-UHFFFAOYSA-N
MW297.45 g/mol
LogP4.54
Rot. Bonds4

About 3-[[[4-(cyanomethyl)cyclohexyl]amino]methyl]benzonitrile;propane

3-[[[4-(cyanomethyl)cyclohexyl]amino]methyl]benzonitrile;propane (PubChem CID 145394544) has the molecular formula C19H27N3 and a molecular weight of 297.45 g/mol. Its IUPAC name is 3-[[[4-(cyanomethyl)cyclohexyl]amino]methyl]benzonitrile;propane.

Molecular Properties

Compound Name3-[[[4-(cyanomethyl)cyclohexyl]amino]methyl]benzonitrile;propane
PubChem CID145394544
Molecular FormulaC19H27N3
Molecular Weight297.45 g/mol
Exact Mass297.22
IUPAC Name3-[[[4-(cyanomethyl)cyclohexyl]amino]methyl]benzonitrile;propane
SMILESCCC.N#CCC1CCC(NCc2cccc(C#N)c2)CC1
InChIInChI=1S/C16H19N3.C3H8/c17-9-8-13-4-6-16(7-5-13)19-12-15-3-1-2-14(10-15)11-18;1-3-2/h1-3,10,13,16,19H,4-8,12H2;3H2,1-2H3
InChIKeyGIESPRJPWJNOEA-UHFFFAOYSA-N
XLogP4.54
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(cyanomethyl)cyclohexyl]amino]methyl]benzonitrile;propane?
The IUPAC name of 3-[[[4-(cyanomethyl)cyclohexyl]amino]methyl]benzonitrile;propane (CID 145394544) is 3-[[[4-(cyanomethyl)cyclohexyl]amino]methyl]benzonitrile;propane.
What is the SMILES notation for 3-[[[4-(cyanomethyl)cyclohexyl]amino]methyl]benzonitrile;propane?
The canonical SMILES for 3-[[[4-(cyanomethyl)cyclohexyl]amino]methyl]benzonitrile;propane is CCC.N#CCC1CCC(NCc2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[[[4-(cyanomethyl)cyclohexyl]amino]methyl]benzonitrile;propane?
The InChIKey is GIESPRJPWJNOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3.C3H8/c17-9-8-13-4-6-16(7-5-13)19-12-15-3-1-2-14(10-15)11-18;1-3-2/h1-3,10,13,16,19H,4-8,12H2;3H2,1-2H3.
What are the key properties of 3-[[[4-(cyanomethyl)cyclohexyl]amino]methyl]benzonitrile;propane?
3-[[[4-(cyanomethyl)cyclohexyl]amino]methyl]benzonitrile;propane has a molecular weight of 297.45 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(cyanomethyl)cyclohexyl]amino]methyl]benzonitrile;propane is sourced from PubChem (CID 145394544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).