1-[(3,3-dimethylbutylamino)methyl]cyclobutane-1-carbonitrile

C12H22N2 — CID 115245405

IUPAC1-[(3,3-dimethylbutylamino)methyl]cyclobutane-1-carbonitrile
SMILESCC(C)(C)CCNCC1(C#N)CCC1
InChIInChI=1S/C12H22N2/c1-11(2,3)7-8-14-10-12(9-13)5-4-6-12/h14H,4-8,10H2,1-3H3
InChIKeyRNICNJXRCYHSSC-UHFFFAOYSA-N
MW194.32 g/mol
LogP2.71
Rot. Bonds4

About 1-[(3,3-dimethylbutylamino)methyl]cyclobutane-1-carbonitrile

1-[(3,3-dimethylbutylamino)methyl]cyclobutane-1-carbonitrile (PubChem CID 115245405) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-[(3,3-dimethylbutylamino)methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3,3-dimethylbutylamino)methyl]cyclobutane-1-carbonitrile
PubChem CID115245405
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name1-[(3,3-dimethylbutylamino)methyl]cyclobutane-1-carbonitrile
SMILESCC(C)(C)CCNCC1(C#N)CCC1
InChIInChI=1S/C12H22N2/c1-11(2,3)7-8-14-10-12(9-13)5-4-6-12/h14H,4-8,10H2,1-3H3
InChIKeyRNICNJXRCYHSSC-UHFFFAOYSA-N
XLogP2.71
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3,3-dimethylbutylamino)methyl]cyclopropane-1-carbonitrile
CID 115242448
1-(propylaminomethyl)cyclopentane-1-carbonitrile
CID 166556871
3,3-dimethyl-N-[(1-methylcyclopentyl)methyl]butan-1-amine
CID 63821289
1-(3,3-dimethylbutyl)cyclopropane-1-carbonitrile
CID 118667710
1-[[(2-cyclobutyl-2-methylpropyl)amino]methyl]cyclopropane-1-carbonitrile
CID 115242689
N-[[1-(aminomethyl)cyclopropyl]methyl]-3,3-dimethylbutan-1-amine
CID 115244264
1-[[(2-cyclohexyl-2-methylpropyl)amino]methyl]cyclopropane-1-carbonitrile
CID 115242683
1-[[2-(4-ethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242451
1-[[2-(2-fluorophenyl)ethylamino]methyl]cyclobutane-1-carbonitrile
CID 115245457
1-[[(2,4,6-trimethylphenyl)methylamino]methyl]cyclobutane-1-carbonitrile
CID 115245250
N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3,3-dimethylbutan-1-amine
CID 102672590
4-(3,3-dimethylbutyl)oxane-4-carbonitrile
CID 65393336

Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-dimethylbutylamino)methyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[(3,3-dimethylbutylamino)methyl]cyclobutane-1-carbonitrile (CID 115245405) is 1-[(3,3-dimethylbutylamino)methyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[(3,3-dimethylbutylamino)methyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[(3,3-dimethylbutylamino)methyl]cyclobutane-1-carbonitrile is CC(C)(C)CCNCC1(C#N)CCC1.
What is the InChIKey of 1-[(3,3-dimethylbutylamino)methyl]cyclobutane-1-carbonitrile?
The InChIKey is RNICNJXRCYHSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-11(2,3)7-8-14-10-12(9-13)5-4-6-12/h14H,4-8,10H2,1-3H3.
What are the key properties of 1-[(3,3-dimethylbutylamino)methyl]cyclobutane-1-carbonitrile?
1-[(3,3-dimethylbutylamino)methyl]cyclobutane-1-carbonitrile has a molecular weight of 194.32 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-dimethylbutylamino)methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 115245405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).