N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methylpropylsulfanyl)ethanamine

C12H23N3S — CID 115768928

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methylpropylsulfanyl)ethanamine
SMILESCc1nn(C)cc1CNCCSCC(C)C
InChIInChI=1S/C12H23N3S/c1-10(2)9-16-6-5-13-7-12-8-15(4)14-11(12)3/h8,10,13H,5-7,9H2,1-4H3
InChIKeyJPXAZTGMWDLNJN-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.21
Rot. Bonds7

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methylpropylsulfanyl)ethanamine

N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methylpropylsulfanyl)ethanamine (PubChem CID 115768928) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methylpropylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methylpropylsulfanyl)ethanamine
PubChem CID115768928
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methylpropylsulfanyl)ethanamine
SMILESCc1nn(C)cc1CNCCSCC(C)C
InChIInChI=1S/C12H23N3S/c1-10(2)9-16-6-5-13-7-12-8-15(4)14-11(12)3/h8,10,13H,5-7,9H2,1-4H3
InChIKeyJPXAZTGMWDLNJN-UHFFFAOYSA-N
XLogP2.21
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-dimethylpyrazol-4-yl)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 112705302
2-(2-methylpropylsulfanyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 115768938
N'-[(1,3-dimethylpyrazol-4-yl)methyl]-N-ethylpropane-1,3-diamine
CID 102801492
3-[(1,3-dimethylpyrazol-4-yl)methylamino]propanenitrile
CID 83085525
N-[(1,3-dimethylpyrazol-4-yl)methyl]decan-1-amine
CID 83089811
3-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-propan-2-ylpropanamide
CID 112705218
5-[(1,3-dimethylpyrazol-4-yl)methylamino]pentanoic acid
CID 103263035
1-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-(2-methylpropoxy)propan-2-ol
CID 109479903
2-[(1,3-dimethylpyrazol-4-yl)methylamino]acetonitrile
CID 112669035
4-[(1,3-dimethylpyrazol-4-yl)methylamino]butanoic acid
CID 83088801
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 126964368
1-[(1,3-dimethylpyrazol-4-yl)methylamino]-2,3-dimethylbutan-2-ol
CID 109481950

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methylpropylsulfanyl)ethanamine?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methylpropylsulfanyl)ethanamine (CID 115768928) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methylpropylsulfanyl)ethanamine.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methylpropylsulfanyl)ethanamine?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methylpropylsulfanyl)ethanamine is Cc1nn(C)cc1CNCCSCC(C)C.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methylpropylsulfanyl)ethanamine?
The InChIKey is JPXAZTGMWDLNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-10(2)9-16-6-5-13-7-12-8-15(4)14-11(12)3/h8,10,13H,5-7,9H2,1-4H3.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methylpropylsulfanyl)ethanamine?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methylpropylsulfanyl)ethanamine has a molecular weight of 241.40 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methylpropylsulfanyl)ethanamine is sourced from PubChem (CID 115768928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).