(1R,2S,6S)-6-butyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile

C16H27N — CID 70454015

IUPAC(1R,2S,6S)-6-butyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile
SMILESCCCC[C@H]1CCC2C(CC[C@H](C#N)[C@@H]2C)C1
InChIInChI=1S/C16H27N/c1-3-4-5-13-6-9-16-12(2)15(11-17)8-7-14(16)10-13/h12-16H,3-10H2,1-2H3/t12-,13-,14?,15+,16?/m0/s1
InChIKeyIMWOJZZZWHBHLY-NEIABLLTSA-N
MW233.40 g/mol
LogP4.78
Rot. Bonds3

About (1R,2S,6S)-6-butyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile

(1R,2S,6S)-6-butyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile (PubChem CID 70454015) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is (1R,2S,6S)-6-butyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name(1R,2S,6S)-6-butyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile
PubChem CID70454015
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name(1R,2S,6S)-6-butyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile
SMILESCCCC[C@H]1CCC2C(CC[C@H](C#N)[C@@H]2C)C1
InChIInChI=1S/C16H27N/c1-3-4-5-13-6-9-16-12(2)15(11-17)8-7-14(16)10-13/h12-16H,3-10H2,1-2H3/t12-,13-,14?,15+,16?/m0/s1
InChIKeyIMWOJZZZWHBHLY-NEIABLLTSA-N
XLogP4.78
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S)-6-butyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile?
The IUPAC name of (1R,2S,6S)-6-butyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile (CID 70454015) is (1R,2S,6S)-6-butyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile.
What is the SMILES notation for (1R,2S,6S)-6-butyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile?
The canonical SMILES for (1R,2S,6S)-6-butyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile is CCCC[C@H]1CCC2C(CC[C@H](C#N)[C@@H]2C)C1.
What is the InChIKey of (1R,2S,6S)-6-butyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile?
The InChIKey is IMWOJZZZWHBHLY-NEIABLLTSA-N. The full InChI is InChI=1S/C16H27N/c1-3-4-5-13-6-9-16-12(2)15(11-17)8-7-14(16)10-13/h12-16H,3-10H2,1-2H3/t12-,13-,14?,15+,16?/m0/s1.
What are the key properties of (1R,2S,6S)-6-butyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile?
(1R,2S,6S)-6-butyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile has a molecular weight of 233.40 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S)-6-butyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 70454015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).