3-(1-aminocyclohexyl)-4,5-dimethylbenzonitrile

C15H20N2 — CID 117329243

IUPAC3-(1-aminocyclohexyl)-4,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C2(N)CCCCC2)c1C
InChIInChI=1S/C15H20N2/c1-11-8-13(10-16)9-14(12(11)2)15(17)6-4-3-5-7-15/h8-9H,3-7,17H2,1-2H3
InChIKeyGMVUKTMXCMFAKN-UHFFFAOYSA-N
MW228.34 g/mol
LogP3.29
Rot. Bonds1

About 3-(1-aminocyclohexyl)-4,5-dimethylbenzonitrile

3-(1-aminocyclohexyl)-4,5-dimethylbenzonitrile (PubChem CID 117329243) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 3-(1-aminocyclohexyl)-4,5-dimethylbenzonitrile.

Molecular Properties

Compound Name3-(1-aminocyclohexyl)-4,5-dimethylbenzonitrile
PubChem CID117329243
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name3-(1-aminocyclohexyl)-4,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C2(N)CCCCC2)c1C
InChIInChI=1S/C15H20N2/c1-11-8-13(10-16)9-14(12(11)2)15(17)6-4-3-5-7-15/h8-9H,3-7,17H2,1-2H3
InChIKeyGMVUKTMXCMFAKN-UHFFFAOYSA-N
XLogP3.29
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminocyclohexyl)-4,5-dimethylbenzonitrile?
The IUPAC name of 3-(1-aminocyclohexyl)-4,5-dimethylbenzonitrile (CID 117329243) is 3-(1-aminocyclohexyl)-4,5-dimethylbenzonitrile.
What is the SMILES notation for 3-(1-aminocyclohexyl)-4,5-dimethylbenzonitrile?
The canonical SMILES for 3-(1-aminocyclohexyl)-4,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C2(N)CCCCC2)c1C.
What is the InChIKey of 3-(1-aminocyclohexyl)-4,5-dimethylbenzonitrile?
The InChIKey is GMVUKTMXCMFAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2/c1-11-8-13(10-16)9-14(12(11)2)15(17)6-4-3-5-7-15/h8-9H,3-7,17H2,1-2H3.
What are the key properties of 3-(1-aminocyclohexyl)-4,5-dimethylbenzonitrile?
3-(1-aminocyclohexyl)-4,5-dimethylbenzonitrile has a molecular weight of 228.34 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminocyclohexyl)-4,5-dimethylbenzonitrile is sourced from PubChem (CID 117329243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).