5-methyl-1-(oxolan-2-ylmethylamino)-2-propan-2-ylcyclohexane-1-carbonitrile

C16H28N2O — CID 54887564

IUPAC5-methyl-1-(oxolan-2-ylmethylamino)-2-propan-2-ylcyclohexane-1-carbonitrile
SMILESCC1CCC(C(C)C)C(C#N)(NCC2CCCO2)C1
InChIInChI=1S/C16H28N2O/c1-12(2)15-7-6-13(3)9-16(15,11-17)18-10-14-5-4-8-19-14/h12-15,18H,4-10H2,1-3H3
InChIKeyCISZZBJGNLGVJU-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.11
Rot. Bonds4

About 5-methyl-1-(oxolan-2-ylmethylamino)-2-propan-2-ylcyclohexane-1-carbonitrile

5-methyl-1-(oxolan-2-ylmethylamino)-2-propan-2-ylcyclohexane-1-carbonitrile (PubChem CID 54887564) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 5-methyl-1-(oxolan-2-ylmethylamino)-2-propan-2-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name5-methyl-1-(oxolan-2-ylmethylamino)-2-propan-2-ylcyclohexane-1-carbonitrile
PubChem CID54887564
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name5-methyl-1-(oxolan-2-ylmethylamino)-2-propan-2-ylcyclohexane-1-carbonitrile
SMILESCC1CCC(C(C)C)C(C#N)(NCC2CCCO2)C1
InChIInChI=1S/C16H28N2O/c1-12(2)15-7-6-13(3)9-16(15,11-17)18-10-14-5-4-8-19-14/h12-15,18H,4-10H2,1-3H3
InChIKeyCISZZBJGNLGVJU-UHFFFAOYSA-N
XLogP3.11
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyclopropylmethylamino)-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile
CID 54891328
5-methyl-1-(oxolan-2-ylmethylamino)-2-propan-2-ylcyclohexane-1-carboxamide
CID 61005628
2,4,4-trimethyl-1-(oxolan-2-ylmethylamino)cyclohexane-1-carbonitrile
CID 81321315
2-methylsulfonyl-1-(oxolan-2-ylmethylamino)cyclopentane-1-carbonitrile
CID 65045063
1-(chloromethyl)-3-methyl-N-(oxolan-2-ylmethyl)cyclohexan-1-amine
CID 65030300
3-methoxy-1-(oxolan-2-ylmethylamino)cyclobutane-1-carbonitrile
CID 106822418
3,3,5,5-tetramethyl-1-(oxolan-2-ylmethylamino)cyclohexane-1-carbonitrile
CID 112682397
methyl 3-methyl-1-(oxolan-2-ylmethylamino)cyclohexane-1-carboxylate
CID 54889565
methyl 1-(oxolan-2-ylmethylamino)-4-propan-2-ylcyclohexane-1-carboxylate
CID 62708451
1-(chloromethyl)-3-methyl-N-(oxan-2-ylmethyl)cyclohexan-1-amine
CID 65030471
[(2S)-oxolan-2-yl]methylcyanamide
CID 87337063
1-(aminomethyl)-3-(2-methylpropyl)-N-(oxolan-2-ylmethyl)cyclohexan-1-amine
CID 107429090

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(oxolan-2-ylmethylamino)-2-propan-2-ylcyclohexane-1-carbonitrile?
The IUPAC name of 5-methyl-1-(oxolan-2-ylmethylamino)-2-propan-2-ylcyclohexane-1-carbonitrile (CID 54887564) is 5-methyl-1-(oxolan-2-ylmethylamino)-2-propan-2-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 5-methyl-1-(oxolan-2-ylmethylamino)-2-propan-2-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 5-methyl-1-(oxolan-2-ylmethylamino)-2-propan-2-ylcyclohexane-1-carbonitrile is CC1CCC(C(C)C)C(C#N)(NCC2CCCO2)C1.
What is the InChIKey of 5-methyl-1-(oxolan-2-ylmethylamino)-2-propan-2-ylcyclohexane-1-carbonitrile?
The InChIKey is CISZZBJGNLGVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-12(2)15-7-6-13(3)9-16(15,11-17)18-10-14-5-4-8-19-14/h12-15,18H,4-10H2,1-3H3.
What are the key properties of 5-methyl-1-(oxolan-2-ylmethylamino)-2-propan-2-ylcyclohexane-1-carbonitrile?
5-methyl-1-(oxolan-2-ylmethylamino)-2-propan-2-ylcyclohexane-1-carbonitrile has a molecular weight of 264.41 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(oxolan-2-ylmethylamino)-2-propan-2-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 54887564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).