3-[(4-tert-butylcyclohexyl)methylamino]-2-methylpropanenitrile

C15H28N2 — CID 113428492

IUPAC3-[(4-tert-butylcyclohexyl)methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CNCC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H28N2/c1-12(9-16)10-17-11-13-5-7-14(8-6-13)15(2,3)4/h12-14,17H,5-8,10-11H2,1-4H3
InChIKeyJJMZSQSHSMMELI-UHFFFAOYSA-N
MW236.40 g/mol
LogP3.59
Rot. Bonds4

About 3-[(4-tert-butylcyclohexyl)methylamino]-2-methylpropanenitrile

3-[(4-tert-butylcyclohexyl)methylamino]-2-methylpropanenitrile (PubChem CID 113428492) has the molecular formula C15H28N2 and a molecular weight of 236.40 g/mol. Its IUPAC name is 3-[(4-tert-butylcyclohexyl)methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[(4-tert-butylcyclohexyl)methylamino]-2-methylpropanenitrile
PubChem CID113428492
Molecular FormulaC15H28N2
Molecular Weight236.40 g/mol
Exact Mass236.23
IUPAC Name3-[(4-tert-butylcyclohexyl)methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CNCC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H28N2/c1-12(9-16)10-17-11-13-5-7-14(8-6-13)15(2,3)4/h12-14,17H,5-8,10-11H2,1-4H3
InChIKeyJJMZSQSHSMMELI-UHFFFAOYSA-N
XLogP3.59
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-[(4-methylcyclohexyl)methylamino]propanenitrile
CID 63243535
N-[(4-tert-butylcyclohexyl)methyl]-2,2-dimethylpropan-1-amine
CID 104574982
N-[(4-tert-butylcyclohexyl)methyl]propan-1-amine
CID 63506241
3-[(2-hydroxycyclohexyl)methylamino]-2-methylpropanenitrile
CID 64910976
3-[[(4-tert-butylcyclohexyl)methylamino]methyl]cyclobutan-1-ol
CID 113428497
N-[(4-tert-butylcyclohexyl)methyl]-3-ethylpentan-2-amine
CID 104575103
3-[(2-amino-2-methylpropyl)amino]-2-methylpropanenitrile
CID 130588939
N-[(4-tert-butylcyclohexyl)methyl]-2-methylprop-2-en-1-amine
CID 114615781
3-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-methylpropanenitrile
CID 63296489
N-[(4-tert-butylcyclohexyl)methyl]-2-methyl-3-(methylamino)propanamide
CID 119808651
(2S)-2-[(4-tert-butylcyclohexyl)methylamino]-3-methylbutan-1-ol
CID 114983139
N-[(4-tert-butylcyclohexyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 106289340

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylcyclohexyl)methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[(4-tert-butylcyclohexyl)methylamino]-2-methylpropanenitrile (CID 113428492) is 3-[(4-tert-butylcyclohexyl)methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[(4-tert-butylcyclohexyl)methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[(4-tert-butylcyclohexyl)methylamino]-2-methylpropanenitrile is CC(C#N)CNCC1CCC(C(C)(C)C)CC1.
What is the InChIKey of 3-[(4-tert-butylcyclohexyl)methylamino]-2-methylpropanenitrile?
The InChIKey is JJMZSQSHSMMELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2/c1-12(9-16)10-17-11-13-5-7-14(8-6-13)15(2,3)4/h12-14,17H,5-8,10-11H2,1-4H3.
What are the key properties of 3-[(4-tert-butylcyclohexyl)methylamino]-2-methylpropanenitrile?
3-[(4-tert-butylcyclohexyl)methylamino]-2-methylpropanenitrile has a molecular weight of 236.40 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylcyclohexyl)methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 113428492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).