3-[[[(1S,2R)-2-tert-butylcyclohexyl]amino]methyl]benzonitrile

C18H26N2 — CID 51683301

IUPAC3-[[[(1S,2R)-2-tert-butylcyclohexyl]amino]methyl]benzonitrile
SMILESCC(C)(C)[C@H]1CCCC[C@@H]1NCc1cccc(C#N)c1
InChIInChI=1S/C18H26N2/c1-18(2,3)16-9-4-5-10-17(16)20-13-15-8-6-7-14(11-15)12-19/h6-8,11,16-17,20H,4-5,9-10,13H2,1-3H3/t16-,17-/m0/s1
InChIKeyWEUIHWIUBGYHOW-IRXDYDNUSA-N
MW270.42 g/mol
LogP4.25
Rot. Bonds3

About 3-[[[(1S,2R)-2-tert-butylcyclohexyl]amino]methyl]benzonitrile

3-[[[(1S,2R)-2-tert-butylcyclohexyl]amino]methyl]benzonitrile (PubChem CID 51683301) has the molecular formula C18H26N2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 3-[[[(1S,2R)-2-tert-butylcyclohexyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[(1S,2R)-2-tert-butylcyclohexyl]amino]methyl]benzonitrile
PubChem CID51683301
Molecular FormulaC18H26N2
Molecular Weight270.42 g/mol
Exact Mass270.21
IUPAC Name3-[[[(1S,2R)-2-tert-butylcyclohexyl]amino]methyl]benzonitrile
SMILESCC(C)(C)[C@H]1CCCC[C@@H]1NCc1cccc(C#N)c1
InChIInChI=1S/C18H26N2/c1-18(2,3)16-9-4-5-10-17(16)20-13-15-8-6-7-14(11-15)12-19/h6-8,11,16-17,20H,4-5,9-10,13H2,1-3H3/t16-,17-/m0/s1
InChIKeyWEUIHWIUBGYHOW-IRXDYDNUSA-N
XLogP4.25
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S,2R)-2-tert-butylcyclohexyl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[[(1S,2R)-2-tert-butylcyclohexyl]amino]methyl]benzonitrile (CID 51683301) is 3-[[[(1S,2R)-2-tert-butylcyclohexyl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[(1S,2R)-2-tert-butylcyclohexyl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[(1S,2R)-2-tert-butylcyclohexyl]amino]methyl]benzonitrile is CC(C)(C)[C@H]1CCCC[C@@H]1NCc1cccc(C#N)c1.
What is the InChIKey of 3-[[[(1S,2R)-2-tert-butylcyclohexyl]amino]methyl]benzonitrile?
The InChIKey is WEUIHWIUBGYHOW-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H26N2/c1-18(2,3)16-9-4-5-10-17(16)20-13-15-8-6-7-14(11-15)12-19/h6-8,11,16-17,20H,4-5,9-10,13H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of 3-[[[(1S,2R)-2-tert-butylcyclohexyl]amino]methyl]benzonitrile?
3-[[[(1S,2R)-2-tert-butylcyclohexyl]amino]methyl]benzonitrile has a molecular weight of 270.42 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1S,2R)-2-tert-butylcyclohexyl]amino]methyl]benzonitrile is sourced from PubChem (CID 51683301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).