3-[methyl(oxan-2-ylmethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile

C17H31N3O — CID 79626843

IUPAC3-[methyl(oxan-2-ylmethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile
SMILESCCCNC1(C#N)CCCC(N(C)CC2CCCCO2)C1
InChIInChI=1S/C17H31N3O/c1-3-10-19-17(14-18)9-6-7-15(12-17)20(2)13-16-8-4-5-11-21-16/h15-16,19H,3-13H2,1-2H3
InChIKeyDZBHNYGPNYTIQK-UHFFFAOYSA-N
MW293.46 g/mol
LogP2.69
Rot. Bonds6

About 3-[methyl(oxan-2-ylmethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile

3-[methyl(oxan-2-ylmethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile (PubChem CID 79626843) has the molecular formula C17H31N3O and a molecular weight of 293.46 g/mol. Its IUPAC name is 3-[methyl(oxan-2-ylmethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-[methyl(oxan-2-ylmethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile
PubChem CID79626843
Molecular FormulaC17H31N3O
Molecular Weight293.46 g/mol
Exact Mass293.25
IUPAC Name3-[methyl(oxan-2-ylmethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile
SMILESCCCNC1(C#N)CCCC(N(C)CC2CCCCO2)C1
InChIInChI=1S/C17H31N3O/c1-3-10-19-17(14-18)9-6-7-15(12-17)20(2)13-16-8-4-5-11-21-16/h15-16,19H,3-13H2,1-2H3
InChIKeyDZBHNYGPNYTIQK-UHFFFAOYSA-N
XLogP2.69
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(oxan-2-ylmethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-[methyl(oxan-2-ylmethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile (CID 79626843) is 3-[methyl(oxan-2-ylmethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-[methyl(oxan-2-ylmethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-[methyl(oxan-2-ylmethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile is CCCNC1(C#N)CCCC(N(C)CC2CCCCO2)C1.
What is the InChIKey of 3-[methyl(oxan-2-ylmethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile?
The InChIKey is DZBHNYGPNYTIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O/c1-3-10-19-17(14-18)9-6-7-15(12-17)20(2)13-16-8-4-5-11-21-16/h15-16,19H,3-13H2,1-2H3.
What are the key properties of 3-[methyl(oxan-2-ylmethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile?
3-[methyl(oxan-2-ylmethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile has a molecular weight of 293.46 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(oxan-2-ylmethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79626843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).