3-[(2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl)amino]-2-methylpropanenitrile

C16H22N2 — CID 113329799

IUPAC3-[(2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl)amino]-2-methylpropanenitrile
SMILESCC(C#N)CNC1c2ccccc2CCC1(C)C
InChIInChI=1S/C16H22N2/c1-12(10-17)11-18-15-14-7-5-4-6-13(14)8-9-16(15,2)3/h4-7,12,15,18H,8-9,11H2,1-3H3
InChIKeyLMIOAINSHMQLFJ-UHFFFAOYSA-N
MW242.37 g/mol
LogP3.45
Rot. Bonds3

About 3-[(2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl)amino]-2-methylpropanenitrile

3-[(2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl)amino]-2-methylpropanenitrile (PubChem CID 113329799) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl)amino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[(2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl)amino]-2-methylpropanenitrile
PubChem CID113329799
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name3-[(2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl)amino]-2-methylpropanenitrile
SMILESCC(C#N)CNC1c2ccccc2CCC1(C)C
InChIInChI=1S/C16H22N2/c1-12(10-17)11-18-15-14-7-5-4-6-13(14)8-9-16(15,2)3/h4-7,12,15,18H,8-9,11H2,1-3H3
InChIKeyLMIOAINSHMQLFJ-UHFFFAOYSA-N
XLogP3.45
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-[(2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl)amino]propan-2-ol
CID 114266891
N-(2,2-dimethoxyethyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-amine
CID 115531971
2,2-dimethyl-N-(3-methylbutyl)-3,4-dihydro-1H-naphthalen-1-amine
CID 115531808
4-[(2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl)amino]butan-2-ol
CID 113329803
2,2-dimethyl-N-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-naphthalen-1-amine
CID 113329778
3-[(2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl)amino]propan-1-ol
CID 113329785
N'-(2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl)propane-1,3-diamine
CID 113329793
3-[(2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl)amino]-2-methylpropane-1,2-diol
CID 115532149
1-N-(2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 115531864
5-[(2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl)amino]pentan-1-ol
CID 104577689
2,2-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-naphthalen-1-amine
CID 115491538
N-but-3-en-2-yl-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-amine
CID 113480827

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl)amino]-2-methylpropanenitrile?
The IUPAC name of 3-[(2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl)amino]-2-methylpropanenitrile (CID 113329799) is 3-[(2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl)amino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[(2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl)amino]-2-methylpropanenitrile?
The canonical SMILES for 3-[(2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl)amino]-2-methylpropanenitrile is CC(C#N)CNC1c2ccccc2CCC1(C)C.
What is the InChIKey of 3-[(2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl)amino]-2-methylpropanenitrile?
The InChIKey is LMIOAINSHMQLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-12(10-17)11-18-15-14-7-5-4-6-13(14)8-9-16(15,2)3/h4-7,12,15,18H,8-9,11H2,1-3H3.
What are the key properties of 3-[(2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl)amino]-2-methylpropanenitrile?
3-[(2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl)amino]-2-methylpropanenitrile has a molecular weight of 242.37 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl)amino]-2-methylpropanenitrile is sourced from PubChem (CID 113329799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).