N,N-dimethyl-4-[[[1-(2-methylpropyl)pyrazol-4-yl]methylamino]methyl]aniline;dihydrochloride

C17H28Cl2N4 — CID 126968221

IUPACN,N-dimethyl-4-[[[1-(2-methylpropyl)pyrazol-4-yl]methylamino]methyl]aniline;dihydrochloride
SMILESCC(C)Cn1cc(CNCc2ccc(N(C)C)cc2)cn1.Cl.Cl
InChIInChI=1S/C17H26N4.2ClH/c1-14(2)12-21-13-16(11-19-21)10-18-9-15-5-7-17(8-6-15)20(3)4;;/h5-8,11,13-14,18H,9-10,12H2,1-4H3;2*1H
InChIKeyZLNSYROIPCIYAA-UHFFFAOYSA-N
MW359.35 g/mol
LogP3.74
Rot. Bonds7

About N,N-dimethyl-4-[[[1-(2-methylpropyl)pyrazol-4-yl]methylamino]methyl]aniline;dihydrochloride

N,N-dimethyl-4-[[[1-(2-methylpropyl)pyrazol-4-yl]methylamino]methyl]aniline;dihydrochloride (PubChem CID 126968221) has the molecular formula C17H28Cl2N4 and a molecular weight of 359.35 g/mol. Its IUPAC name is N,N-dimethyl-4-[[[1-(2-methylpropyl)pyrazol-4-yl]methylamino]methyl]aniline;dihydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-4-[[[1-(2-methylpropyl)pyrazol-4-yl]methylamino]methyl]aniline;dihydrochloride
PubChem CID126968221
Molecular FormulaC17H28Cl2N4
Molecular Weight359.35 g/mol
Exact Mass358.17
IUPAC NameN,N-dimethyl-4-[[[1-(2-methylpropyl)pyrazol-4-yl]methylamino]methyl]aniline;dihydrochloride
SMILESCC(C)Cn1cc(CNCc2ccc(N(C)C)cc2)cn1.Cl.Cl
InChIInChI=1S/C17H26N4.2ClH/c1-14(2)12-21-13-16(11-19-21)10-18-9-15-5-7-17(8-6-15)20(3)4;;/h5-8,11,13-14,18H,9-10,12H2,1-4H3;2*1H
InChIKeyZLNSYROIPCIYAA-UHFFFAOYSA-N
XLogP3.74
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-[1-(2-methylpropyl)pyrazol-4-yl]methanamine
CID 122167670
1-(2,2-difluoroethyl)-N-[[4-(dimethylamino)phenyl]methyl]pyrazol-4-amine;dihydrochloride
CID 126964211
3-methoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine;hydrochloride
CID 126966892
1-[2-(difluoromethyl)pyrazol-3-yl]-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]methanamine
CID 122167209
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[1-(2-methylpropyl)pyrazol-4-yl]methanamine
CID 122166655
N',N'-diethyl-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propane-1,3-diamine
CID 122166208
N-[(1-ethylpyrazol-4-yl)methyl]-1-[2-(2-methylpropyl)pyrazol-3-yl]methanamine;hydrochloride
CID 126964634
N,N-dimethyl-4-[[(2-propan-2-ylpyrazol-3-yl)methylamino]methyl]aniline
CID 122168246
4-[[[1-(2-methylpropyl)pyrazol-4-yl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120961946
3-ethoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine
CID 122166200
[1-(2-methylpropyl)pyrazol-4-yl]methanol
CID 62729998
4-[[(1-ethylpyrazol-4-yl)methylamino]methyl]phenol
CID 19627439

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[[1-(2-methylpropyl)pyrazol-4-yl]methylamino]methyl]aniline;dihydrochloride?
The IUPAC name of N,N-dimethyl-4-[[[1-(2-methylpropyl)pyrazol-4-yl]methylamino]methyl]aniline;dihydrochloride (CID 126968221) is N,N-dimethyl-4-[[[1-(2-methylpropyl)pyrazol-4-yl]methylamino]methyl]aniline;dihydrochloride.
What is the SMILES notation for N,N-dimethyl-4-[[[1-(2-methylpropyl)pyrazol-4-yl]methylamino]methyl]aniline;dihydrochloride?
The canonical SMILES for N,N-dimethyl-4-[[[1-(2-methylpropyl)pyrazol-4-yl]methylamino]methyl]aniline;dihydrochloride is CC(C)Cn1cc(CNCc2ccc(N(C)C)cc2)cn1.Cl.Cl.
What is the InChIKey of N,N-dimethyl-4-[[[1-(2-methylpropyl)pyrazol-4-yl]methylamino]methyl]aniline;dihydrochloride?
The InChIKey is ZLNSYROIPCIYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4.2ClH/c1-14(2)12-21-13-16(11-19-21)10-18-9-15-5-7-17(8-6-15)20(3)4;;/h5-8,11,13-14,18H,9-10,12H2,1-4H3;2*1H.
What are the key properties of N,N-dimethyl-4-[[[1-(2-methylpropyl)pyrazol-4-yl]methylamino]methyl]aniline;dihydrochloride?
N,N-dimethyl-4-[[[1-(2-methylpropyl)pyrazol-4-yl]methylamino]methyl]aniline;dihydrochloride has a molecular weight of 359.35 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[[1-(2-methylpropyl)pyrazol-4-yl]methylamino]methyl]aniline;dihydrochloride is sourced from PubChem (CID 126968221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).