1-(cyclopropylamino)-3-(2,3-dimethylphenoxy)cyclohexane-1-carbonitrile

C18H24N2O — CID 79626720

IUPAC1-(cyclopropylamino)-3-(2,3-dimethylphenoxy)cyclohexane-1-carbonitrile
SMILESCc1cccc(OC2CCCC(C#N)(NC3CC3)C2)c1C
InChIInChI=1S/C18H24N2O/c1-13-5-3-7-17(14(13)2)21-16-6-4-10-18(11-16,12-19)20-15-8-9-15/h3,5,7,15-16,20H,4,6,8-11H2,1-2H3
InChIKeyHZXMSSHFYTYXGV-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.64
Rot. Bonds4

About 1-(cyclopropylamino)-3-(2,3-dimethylphenoxy)cyclohexane-1-carbonitrile

1-(cyclopropylamino)-3-(2,3-dimethylphenoxy)cyclohexane-1-carbonitrile (PubChem CID 79626720) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is 1-(cyclopropylamino)-3-(2,3-dimethylphenoxy)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(cyclopropylamino)-3-(2,3-dimethylphenoxy)cyclohexane-1-carbonitrile
PubChem CID79626720
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name1-(cyclopropylamino)-3-(2,3-dimethylphenoxy)cyclohexane-1-carbonitrile
SMILESCc1cccc(OC2CCCC(C#N)(NC3CC3)C2)c1C
InChIInChI=1S/C18H24N2O/c1-13-5-3-7-17(14(13)2)21-16-6-4-10-18(11-16,12-19)20-15-8-9-15/h3,5,7,15-16,20H,4,6,8-11H2,1-2H3
InChIKeyHZXMSSHFYTYXGV-UHFFFAOYSA-N
XLogP3.64
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylamino)-3-(2,3-dimethylphenoxy)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(cyclopropylamino)-3-(2,3-dimethylphenoxy)cyclohexane-1-carbonitrile (CID 79626720) is 1-(cyclopropylamino)-3-(2,3-dimethylphenoxy)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(cyclopropylamino)-3-(2,3-dimethylphenoxy)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(cyclopropylamino)-3-(2,3-dimethylphenoxy)cyclohexane-1-carbonitrile is Cc1cccc(OC2CCCC(C#N)(NC3CC3)C2)c1C.
What is the InChIKey of 1-(cyclopropylamino)-3-(2,3-dimethylphenoxy)cyclohexane-1-carbonitrile?
The InChIKey is HZXMSSHFYTYXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O/c1-13-5-3-7-17(14(13)2)21-16-6-4-10-18(11-16,12-19)20-15-8-9-15/h3,5,7,15-16,20H,4,6,8-11H2,1-2H3.
What are the key properties of 1-(cyclopropylamino)-3-(2,3-dimethylphenoxy)cyclohexane-1-carbonitrile?
1-(cyclopropylamino)-3-(2,3-dimethylphenoxy)cyclohexane-1-carbonitrile has a molecular weight of 284.40 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylamino)-3-(2,3-dimethylphenoxy)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79626720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).