2-[(1-methoxy-3-methylbutan-2-yl)amino]cycloheptane-1-carbonitrile

C14H26N2O — CID 65049555

IUPAC2-[(1-methoxy-3-methylbutan-2-yl)amino]cycloheptane-1-carbonitrile
SMILESCOCC(NC1CCCCCC1C#N)C(C)C
InChIInChI=1S/C14H26N2O/c1-11(2)14(10-17-3)16-13-8-6-4-5-7-12(13)9-15/h11-14,16H,4-8,10H2,1-3H3
InChIKeyYLERRPKTYZMNDE-UHFFFAOYSA-N
MW238.37 g/mol
LogP2.72
Rot. Bonds5

About 2-[(1-methoxy-3-methylbutan-2-yl)amino]cycloheptane-1-carbonitrile

2-[(1-methoxy-3-methylbutan-2-yl)amino]cycloheptane-1-carbonitrile (PubChem CID 65049555) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 2-[(1-methoxy-3-methylbutan-2-yl)amino]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-[(1-methoxy-3-methylbutan-2-yl)amino]cycloheptane-1-carbonitrile
PubChem CID65049555
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name2-[(1-methoxy-3-methylbutan-2-yl)amino]cycloheptane-1-carbonitrile
SMILESCOCC(NC1CCCCCC1C#N)C(C)C
InChIInChI=1S/C14H26N2O/c1-11(2)14(10-17-3)16-13-8-6-4-5-7-12(13)9-15/h11-14,16H,4-8,10H2,1-3H3
InChIKeyYLERRPKTYZMNDE-UHFFFAOYSA-N
XLogP2.72
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methoxy-3-methylbutan-2-yl)amino]cycloheptane-1-carbonitrile?
The IUPAC name of 2-[(1-methoxy-3-methylbutan-2-yl)amino]cycloheptane-1-carbonitrile (CID 65049555) is 2-[(1-methoxy-3-methylbutan-2-yl)amino]cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-[(1-methoxy-3-methylbutan-2-yl)amino]cycloheptane-1-carbonitrile?
The canonical SMILES for 2-[(1-methoxy-3-methylbutan-2-yl)amino]cycloheptane-1-carbonitrile is COCC(NC1CCCCCC1C#N)C(C)C.
What is the InChIKey of 2-[(1-methoxy-3-methylbutan-2-yl)amino]cycloheptane-1-carbonitrile?
The InChIKey is YLERRPKTYZMNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O/c1-11(2)14(10-17-3)16-13-8-6-4-5-7-12(13)9-15/h11-14,16H,4-8,10H2,1-3H3.
What are the key properties of 2-[(1-methoxy-3-methylbutan-2-yl)amino]cycloheptane-1-carbonitrile?
2-[(1-methoxy-3-methylbutan-2-yl)amino]cycloheptane-1-carbonitrile has a molecular weight of 238.37 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methoxy-3-methylbutan-2-yl)amino]cycloheptane-1-carbonitrile is sourced from PubChem (CID 65049555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).