1-amino-3,3-dimethyl-4H-naphthalene-2-carbonitrile

C13H14N2 — CID 2842471

IUPAC1-amino-3,3-dimethyl-4H-naphthalene-2-carbonitrile
SMILESCC1(C)Cc2ccccc2C(N)=C1C#N
InChIInChI=1S/C13H14N2/c1-13(2)7-9-5-3-4-6-10(9)12(15)11(13)8-14/h3-6H,7,15H2,1-2H3
InChIKeyDCIGSJPKACVERN-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.46
Rot. Bonds

About 1-amino-3,3-dimethyl-4H-naphthalene-2-carbonitrile

1-amino-3,3-dimethyl-4H-naphthalene-2-carbonitrile (PubChem CID 2842471) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 1-amino-3,3-dimethyl-4H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name1-amino-3,3-dimethyl-4H-naphthalene-2-carbonitrile
PubChem CID2842471
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name1-amino-3,3-dimethyl-4H-naphthalene-2-carbonitrile
SMILESCC1(C)Cc2ccccc2C(N)=C1C#N
InChIInChI=1S/C13H14N2/c1-13(2)7-9-5-3-4-6-10(9)12(15)11(13)8-14/h3-6H,7,15H2,1-2H3
InChIKeyDCIGSJPKACVERN-UHFFFAOYSA-N
XLogP2.46
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3,3-dimethyl-4H-naphthalene-2-carbonitrile?
The IUPAC name of 1-amino-3,3-dimethyl-4H-naphthalene-2-carbonitrile (CID 2842471) is 1-amino-3,3-dimethyl-4H-naphthalene-2-carbonitrile.
What is the SMILES notation for 1-amino-3,3-dimethyl-4H-naphthalene-2-carbonitrile?
The canonical SMILES for 1-amino-3,3-dimethyl-4H-naphthalene-2-carbonitrile is CC1(C)Cc2ccccc2C(N)=C1C#N.
What is the InChIKey of 1-amino-3,3-dimethyl-4H-naphthalene-2-carbonitrile?
The InChIKey is DCIGSJPKACVERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2/c1-13(2)7-9-5-3-4-6-10(9)12(15)11(13)8-14/h3-6H,7,15H2,1-2H3.
What are the key properties of 1-amino-3,3-dimethyl-4H-naphthalene-2-carbonitrile?
1-amino-3,3-dimethyl-4H-naphthalene-2-carbonitrile has a molecular weight of 198.27 g/mol, XLogP of 2.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3,3-dimethyl-4H-naphthalene-2-carbonitrile is sourced from PubChem (CID 2842471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).