(2S)-N-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-amine;dihydrochloride

C17H25Cl2N3 — CID 66659177

IUPAC(2S)-N-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-amine;dihydrochloride
SMILESCN[C@H]1CCc2c(cccc2-c2c(C)nn(C)c2C)C1.Cl.Cl
InChIInChI=1S/C17H23N3.2ClH/c1-11-17(12(2)20(4)19-11)16-7-5-6-13-10-14(18-3)8-9-15(13)16;;/h5-7,14,18H,8-10H2,1-4H3;2*1H/t14-;;/m0../s1
InChIKeyXWXYHYCGMHDKIK-UTLKBRERSA-N
MW342.31 g/mol
LogP3.62
Rot. Bonds2

About (2S)-N-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-amine;dihydrochloride

(2S)-N-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-amine;dihydrochloride (PubChem CID 66659177) has the molecular formula C17H25Cl2N3 and a molecular weight of 342.31 g/mol. Its IUPAC name is (2S)-N-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-amine;dihydrochloride.

Molecular Properties

Compound Name(2S)-N-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-amine;dihydrochloride
PubChem CID66659177
Molecular FormulaC17H25Cl2N3
Molecular Weight342.31 g/mol
Exact Mass341.14
IUPAC Name(2S)-N-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-amine;dihydrochloride
SMILESCN[C@H]1CCc2c(cccc2-c2c(C)nn(C)c2C)C1.Cl.Cl
InChIInChI=1S/C17H23N3.2ClH/c1-11-17(12(2)20(4)19-11)16-7-5-6-13-10-14(18-3)8-9-15(13)16;;/h5-7,14,18H,8-10H2,1-4H3;2*1H/t14-;;/m0../s1
InChIKeyXWXYHYCGMHDKIK-UTLKBRERSA-N
XLogP3.62
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-amine;dihydrochloride?
The IUPAC name of (2S)-N-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-amine;dihydrochloride (CID 66659177) is (2S)-N-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-amine;dihydrochloride.
What is the SMILES notation for (2S)-N-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-amine;dihydrochloride?
The canonical SMILES for (2S)-N-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-amine;dihydrochloride is CN[C@H]1CCc2c(cccc2-c2c(C)nn(C)c2C)C1.Cl.Cl.
What is the InChIKey of (2S)-N-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-amine;dihydrochloride?
The InChIKey is XWXYHYCGMHDKIK-UTLKBRERSA-N. The full InChI is InChI=1S/C17H23N3.2ClH/c1-11-17(12(2)20(4)19-11)16-7-5-6-13-10-14(18-3)8-9-15(13)16;;/h5-7,14,18H,8-10H2,1-4H3;2*1H/t14-;;/m0../s1.
What are the key properties of (2S)-N-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-amine;dihydrochloride?
(2S)-N-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-amine;dihydrochloride has a molecular weight of 342.31 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-1,2,3,4-tetrahydronaphthalen-2-amine;dihydrochloride is sourced from PubChem (CID 66659177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).