1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonitrile

C20H26N2O — CID 139435137

IUPAC1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonitrile
SMILESCCCCOc1ccc2c(c1)C[C@@H](C)C(CN1CC(C#N)C1)=C2
InChIInChI=1S/C20H26N2O/c1-3-4-7-23-20-6-5-17-9-19(15(2)8-18(17)10-20)14-22-12-16(11-21)13-22/h5-6,9-10,15-16H,3-4,7-8,12-14H2,1-2H3/t15-/m1/s1
InChIKeyBENJVHYYJAKVMB-OAHLLOKOSA-N
MW310.44 g/mol
LogP3.90
Rot. Bonds6

About 1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonitrile

1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonitrile (PubChem CID 139435137) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonitrile
PubChem CID139435137
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Name1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonitrile
SMILESCCCCOc1ccc2c(c1)C[C@@H](C)C(CN1CC(C#N)C1)=C2
InChIInChI=1S/C20H26N2O/c1-3-4-7-23-20-6-5-17-9-19(15(2)8-18(17)10-20)14-22-12-16(11-21)13-22/h5-6,9-10,15-16H,3-4,7-8,12-14H2,1-2H3/t15-/m1/s1
InChIKeyBENJVHYYJAKVMB-OAHLLOKOSA-N
XLogP3.90
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate
CID 139435681
1-[[(3S)-3-methyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 139434317
1-[[(3R)-3-methyl-6-(3,4,4-trifluorobut-3-enoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 139434454
1-[[(3R)-3-methyl-6-[(2S)-2-methylbutoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 153336476
N-(2,2-dimethylpropyl)-N-methyl-1-[[(3S)-3-methyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide
CID 170710329
(2S)-2-methyl-7-pentoxy-1,2-dihydronaphthalene
CID 175701230
1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 139435142
1-[[3-ethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 155440893
3-fluoro-1-[[(3S)-3-methyl-6-pentan-2-yloxy-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 155433219
methyl 1-[[3-methyl-6-[(1S)-1,3,3-trifluoro-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate
CID 175532145
4-methyl-7-pentoxy-3,4-dihydro-1H-naphthalen-2-one
CID 158325360
4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile
CID 7380226

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonitrile?
The IUPAC name of 1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonitrile (CID 139435137) is 1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonitrile is CCCCOc1ccc2c(c1)C[C@@H](C)C(CN1CC(C#N)C1)=C2.
What is the InChIKey of 1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonitrile?
The InChIKey is BENJVHYYJAKVMB-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26N2O/c1-3-4-7-23-20-6-5-17-9-19(15(2)8-18(17)10-20)14-22-12-16(11-21)13-22/h5-6,9-10,15-16H,3-4,7-8,12-14H2,1-2H3/t15-/m1/s1.
What are the key properties of 1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonitrile?
1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonitrile has a molecular weight of 310.44 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonitrile is sourced from PubChem (CID 139435137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).