2-butyl-1,1-dimethylspiro[2.14]heptadecane-2-carbonitrile

C24H43N — CID 102159576

IUPAC2-butyl-1,1-dimethylspiro[2.14]heptadecane-2-carbonitrile
SMILESCCCCC1(C#N)C(C)(C)C12CCCCCCCCCCCCCC2
InChIInChI=1S/C24H43N/c1-4-5-18-24(21-25)22(2,3)23(24)19-16-14-12-10-8-6-7-9-11-13-15-17-20-23/h4-20H2,1-3H3
InChIKeyKNDWTNRWCDXJLG-UHFFFAOYSA-N
MW345.62 g/mol
LogP8.19
Rot. Bonds3

About 2-butyl-1,1-dimethylspiro[2.14]heptadecane-2-carbonitrile

2-butyl-1,1-dimethylspiro[2.14]heptadecane-2-carbonitrile (PubChem CID 102159576) has the molecular formula C24H43N and a molecular weight of 345.62 g/mol. Its IUPAC name is 2-butyl-1,1-dimethylspiro[2.14]heptadecane-2-carbonitrile.

Molecular Properties

Compound Name2-butyl-1,1-dimethylspiro[2.14]heptadecane-2-carbonitrile
PubChem CID102159576
Molecular FormulaC24H43N
Molecular Weight345.62 g/mol
Exact Mass345.34
IUPAC Name2-butyl-1,1-dimethylspiro[2.14]heptadecane-2-carbonitrile
SMILESCCCCC1(C#N)C(C)(C)C12CCCCCCCCCCCCCC2
InChIInChI=1S/C24H43N/c1-4-5-18-24(21-25)22(2,3)23(24)19-16-14-12-10-8-6-7-9-11-13-15-17-20-23/h4-20H2,1-3H3
InChIKeyKNDWTNRWCDXJLG-UHFFFAOYSA-N
XLogP8.19
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.62
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1-butylcyclohexan-1-amine;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1,1-dimethylspiro[2.14]heptadecane-2-carbonitrile?
The IUPAC name of 2-butyl-1,1-dimethylspiro[2.14]heptadecane-2-carbonitrile (CID 102159576) is 2-butyl-1,1-dimethylspiro[2.14]heptadecane-2-carbonitrile.
What is the SMILES notation for 2-butyl-1,1-dimethylspiro[2.14]heptadecane-2-carbonitrile?
The canonical SMILES for 2-butyl-1,1-dimethylspiro[2.14]heptadecane-2-carbonitrile is CCCCC1(C#N)C(C)(C)C12CCCCCCCCCCCCCC2.
What is the InChIKey of 2-butyl-1,1-dimethylspiro[2.14]heptadecane-2-carbonitrile?
The InChIKey is KNDWTNRWCDXJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N/c1-4-5-18-24(21-25)22(2,3)23(24)19-16-14-12-10-8-6-7-9-11-13-15-17-20-23/h4-20H2,1-3H3.
What are the key properties of 2-butyl-1,1-dimethylspiro[2.14]heptadecane-2-carbonitrile?
2-butyl-1,1-dimethylspiro[2.14]heptadecane-2-carbonitrile has a molecular weight of 345.62 g/mol, XLogP of 8.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1,1-dimethylspiro[2.14]heptadecane-2-carbonitrile is sourced from PubChem (CID 102159576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).