2-(cycloheptylamino)-4-methoxy-3-methylbutanenitrile

C13H24N2O — CID 116501957

IUPAC2-(cycloheptylamino)-4-methoxy-3-methylbutanenitrile
SMILESCOCC(C)C(C#N)NC1CCCCCC1
InChIInChI=1S/C13H24N2O/c1-11(10-16-2)13(9-14)15-12-7-5-3-4-6-8-12/h11-13,15H,3-8,10H2,1-2H3
InChIKeyUEJNUAIWHTUMHB-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.47
Rot. Bonds5

About 2-(cycloheptylamino)-4-methoxy-3-methylbutanenitrile

2-(cycloheptylamino)-4-methoxy-3-methylbutanenitrile (PubChem CID 116501957) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 2-(cycloheptylamino)-4-methoxy-3-methylbutanenitrile.

Molecular Properties

Compound Name2-(cycloheptylamino)-4-methoxy-3-methylbutanenitrile
PubChem CID116501957
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name2-(cycloheptylamino)-4-methoxy-3-methylbutanenitrile
SMILESCOCC(C)C(C#N)NC1CCCCCC1
InChIInChI=1S/C13H24N2O/c1-11(10-16-2)13(9-14)15-12-7-5-3-4-6-8-12/h11-13,15H,3-8,10H2,1-2H3
InChIKeyUEJNUAIWHTUMHB-UHFFFAOYSA-N
XLogP2.47
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1,4-dimethoxy-3-methylbutan-2-yl)cyclohexane
CID 142709814
ethyl 2-(cycloheptylamino)-4-methoxy-3-methylbutanoate
CID 116502070
2-(cyclohexylamino)-4,4-dimethoxybutanenitrile
CID 66269206
2-(cyclopentylamino)-4-methylpentanenitrile
CID 61002564
N-propan-2-ylcycloheptanamine
CID 42562651
2-[(1-methoxy-3-methylbutan-2-yl)amino]cycloheptane-1-carbonitrile
CID 65049555
N-(1-propan-2-yloxyethyl)cyclohexanamine
CID 163678991
ethyl 2-(cyclooctylamino)propanoate
CID 61498293
N-(1-cyclohexyl-2-methoxyethyl)propan-2-amine
CID 83686426
1-methoxypropan-2-ylcyclopentane
CID 88998786
2-(cyclopentylamino)-3-methoxypropanamide
CID 115924491
N-(1-methoxyhexan-2-yl)cyclopentanamine
CID 115704960

Frequently Asked Questions

What is the IUPAC name of 2-(cycloheptylamino)-4-methoxy-3-methylbutanenitrile?
The IUPAC name of 2-(cycloheptylamino)-4-methoxy-3-methylbutanenitrile (CID 116501957) is 2-(cycloheptylamino)-4-methoxy-3-methylbutanenitrile.
What is the SMILES notation for 2-(cycloheptylamino)-4-methoxy-3-methylbutanenitrile?
The canonical SMILES for 2-(cycloheptylamino)-4-methoxy-3-methylbutanenitrile is COCC(C)C(C#N)NC1CCCCCC1.
What is the InChIKey of 2-(cycloheptylamino)-4-methoxy-3-methylbutanenitrile?
The InChIKey is UEJNUAIWHTUMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-11(10-16-2)13(9-14)15-12-7-5-3-4-6-8-12/h11-13,15H,3-8,10H2,1-2H3.
What are the key properties of 2-(cycloheptylamino)-4-methoxy-3-methylbutanenitrile?
2-(cycloheptylamino)-4-methoxy-3-methylbutanenitrile has a molecular weight of 224.35 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cycloheptylamino)-4-methoxy-3-methylbutanenitrile is sourced from PubChem (CID 116501957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).