2-(2-methylpentan-3-ylamino)cycloheptane-1-carbonitrile

C14H26N2 — CID 62742422

IUPAC2-(2-methylpentan-3-ylamino)cycloheptane-1-carbonitrile
SMILESCCC(NC1CCCCCC1C#N)C(C)C
InChIInChI=1S/C14H26N2/c1-4-13(11(2)3)16-14-9-7-5-6-8-12(14)10-15/h11-14,16H,4-9H2,1-3H3
InChIKeyZDYMUOAJSODKGL-UHFFFAOYSA-N
MW222.38 g/mol
LogP3.48
Rot. Bonds4

About 2-(2-methylpentan-3-ylamino)cycloheptane-1-carbonitrile

2-(2-methylpentan-3-ylamino)cycloheptane-1-carbonitrile (PubChem CID 62742422) has the molecular formula C14H26N2 and a molecular weight of 222.38 g/mol. Its IUPAC name is 2-(2-methylpentan-3-ylamino)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(2-methylpentan-3-ylamino)cycloheptane-1-carbonitrile
PubChem CID62742422
Molecular FormulaC14H26N2
Molecular Weight222.38 g/mol
Exact Mass222.21
IUPAC Name2-(2-methylpentan-3-ylamino)cycloheptane-1-carbonitrile
SMILESCCC(NC1CCCCCC1C#N)C(C)C
InChIInChI=1S/C14H26N2/c1-4-13(11(2)3)16-14-9-7-5-6-8-12(14)10-15/h11-14,16H,4-9H2,1-3H3
InChIKeyZDYMUOAJSODKGL-UHFFFAOYSA-N
XLogP3.48
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpentan-3-ylamino)cycloheptane-1-carbonitrile?
The IUPAC name of 2-(2-methylpentan-3-ylamino)cycloheptane-1-carbonitrile (CID 62742422) is 2-(2-methylpentan-3-ylamino)cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(2-methylpentan-3-ylamino)cycloheptane-1-carbonitrile?
The canonical SMILES for 2-(2-methylpentan-3-ylamino)cycloheptane-1-carbonitrile is CCC(NC1CCCCCC1C#N)C(C)C.
What is the InChIKey of 2-(2-methylpentan-3-ylamino)cycloheptane-1-carbonitrile?
The InChIKey is ZDYMUOAJSODKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2/c1-4-13(11(2)3)16-14-9-7-5-6-8-12(14)10-15/h11-14,16H,4-9H2,1-3H3.
What are the key properties of 2-(2-methylpentan-3-ylamino)cycloheptane-1-carbonitrile?
2-(2-methylpentan-3-ylamino)cycloheptane-1-carbonitrile has a molecular weight of 222.38 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpentan-3-ylamino)cycloheptane-1-carbonitrile is sourced from PubChem (CID 62742422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).