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

C17H31N3O — CID 79627220

IUPAC3-[methyl(oxan-3-ylmethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCCC(N(C)CC2CCCOC2)C1
InChIInChI=1S/C17H31N3O/c1-14(2)19-17(13-18)8-4-7-16(10-17)20(3)11-15-6-5-9-21-12-15/h14-16,19H,4-12H2,1-3H3
InChIKeyUHQHIRBTZFHUMU-UHFFFAOYSA-N
MW293.46 g/mol
LogP2.55
Rot. Bonds5

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

3-[methyl(oxan-3-ylmethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile (PubChem CID 79627220) has the molecular formula C17H31N3O and a molecular weight of 293.46 g/mol. Its IUPAC name is 3-[methyl(oxan-3-ylmethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-[methyl(oxan-3-ylmethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
PubChem CID79627220
Molecular FormulaC17H31N3O
Molecular Weight293.46 g/mol
Exact Mass293.25
IUPAC Name3-[methyl(oxan-3-ylmethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCCC(N(C)CC2CCCOC2)C1
InChIInChI=1S/C17H31N3O/c1-14(2)19-17(13-18)8-4-7-16(10-17)20(3)11-15-6-5-9-21-12-15/h14-16,19H,4-12H2,1-3H3
InChIKeyUHQHIRBTZFHUMU-UHFFFAOYSA-N
XLogP2.55
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[methyl(oxan-3-ylmethyl)amino]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79644944
3-[cyclohexylmethyl(methyl)amino]-1-(cyclopropylamino)cyclohexane-1-carbonitrile
CID 79626858
3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79639452
3-[cyclopropylmethyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79625000
3-[2-ethoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 81061358
1-(ethylamino)-3-[methyl(oxolan-2-ylmethyl)amino]cyclohexane-1-carbonitrile
CID 79625056
3-[cyclopentyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79624977
1-amino-3-[methyl(oxan-3-ylmethyl)amino]cyclopentane-1-carboxamide
CID 79651714
3-[butyl(methyl)amino]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79638527
3-[ethyl(2-methylbutyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79625824
3-[methyl(oxan-4-ylmethyl)amino]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79639785
3-[methyl(oxolan-3-yl)amino]-1-(propylamino)cyclohexane-1-carbonitrile
CID 82748855

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(oxan-3-ylmethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-[methyl(oxan-3-ylmethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile (CID 79627220) is 3-[methyl(oxan-3-ylmethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-[methyl(oxan-3-ylmethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-[methyl(oxan-3-ylmethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile is CC(C)NC1(C#N)CCCC(N(C)CC2CCCOC2)C1.
What is the InChIKey of 3-[methyl(oxan-3-ylmethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The InChIKey is UHQHIRBTZFHUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O/c1-14(2)19-17(13-18)8-4-7-16(10-17)20(3)11-15-6-5-9-21-12-15/h14-16,19H,4-12H2,1-3H3.
What are the key properties of 3-[methyl(oxan-3-ylmethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
3-[methyl(oxan-3-ylmethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile has a molecular weight of 293.46 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(oxan-3-ylmethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79627220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).