2,2-dimethyl-N-[4-(1-methylpyrazol-4-yl)butyl]propan-1-amine;hydrochloride

C13H26ClN3 — CID 115610520

IUPAC2,2-dimethyl-N-[4-(1-methylpyrazol-4-yl)butyl]propan-1-amine;hydrochloride
SMILESCl.Cn1cc(CCCCNCC(C)(C)C)cn1
InChIInChI=1S/C13H25N3.ClH/c1-13(2,3)11-14-8-6-5-7-12-9-15-16(4)10-12;/h9-10,14H,5-8,11H2,1-4H3;1H
InChIKeyDLJFJAUMHQMVHH-UHFFFAOYSA-N
MW259.82 g/mol
LogP2.80
Rot. Bonds6

About 2,2-dimethyl-N-[4-(1-methylpyrazol-4-yl)butyl]propan-1-amine;hydrochloride

2,2-dimethyl-N-[4-(1-methylpyrazol-4-yl)butyl]propan-1-amine;hydrochloride (PubChem CID 115610520) has the molecular formula C13H26ClN3 and a molecular weight of 259.82 g/mol. Its IUPAC name is 2,2-dimethyl-N-[4-(1-methylpyrazol-4-yl)butyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name2,2-dimethyl-N-[4-(1-methylpyrazol-4-yl)butyl]propan-1-amine;hydrochloride
PubChem CID115610520
Molecular FormulaC13H26ClN3
Molecular Weight259.82 g/mol
Exact Mass259.18
IUPAC Name2,2-dimethyl-N-[4-(1-methylpyrazol-4-yl)butyl]propan-1-amine;hydrochloride
SMILESCl.Cn1cc(CCCCNCC(C)(C)C)cn1
InChIInChI=1S/C13H25N3.ClH/c1-13(2,3)11-14-8-6-5-7-12-9-15-16(4)10-12;/h9-10,14H,5-8,11H2,1-4H3;1H
InChIKeyDLJFJAUMHQMVHH-UHFFFAOYSA-N
XLogP2.80
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.82
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-(1-methylpyrazol-4-yl)pentan-2-ol
CID 164967779
2,2-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]heptan-1-amine
CID 103001701
6-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]hexan-1-amine
CID 107844230
N-[2-(1-methylpyrazol-4-yl)ethyl]-4-methylsulfanylbutan-1-amine
CID 103002144
3-cyclopropyl-N-[2-(1-methylpyrazol-4-yl)ethyl]propan-1-amine
CID 103002222
4-[(1-methylpyrazol-4-yl)methylamino]butan-1-ol;hydrochloride
CID 126966638
2-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propylbutan-1-amine
CID 62726284
N,2,2-trimethyl-7-(1-methylpyrazol-4-yl)heptan-3-amine
CID 103015930
3-(1-methylpyrazol-4-yl)propan-1-amine
CID 47003365
4-methoxy-2-methyl-1-[2-(1-methylpyrazol-4-yl)ethylamino]butan-2-ol
CID 106255495
N-tert-butyl-2,2-dimethyl-4-(1-methylpyrazol-4-yl)butan-1-amine
CID 103014439
5-chloro-N-[(1-methylpyrazol-4-yl)methyl]pentan-1-amine
CID 107319921

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[4-(1-methylpyrazol-4-yl)butyl]propan-1-amine;hydrochloride?
The IUPAC name of 2,2-dimethyl-N-[4-(1-methylpyrazol-4-yl)butyl]propan-1-amine;hydrochloride (CID 115610520) is 2,2-dimethyl-N-[4-(1-methylpyrazol-4-yl)butyl]propan-1-amine;hydrochloride.
What is the SMILES notation for 2,2-dimethyl-N-[4-(1-methylpyrazol-4-yl)butyl]propan-1-amine;hydrochloride?
The canonical SMILES for 2,2-dimethyl-N-[4-(1-methylpyrazol-4-yl)butyl]propan-1-amine;hydrochloride is Cl.Cn1cc(CCCCNCC(C)(C)C)cn1.
What is the InChIKey of 2,2-dimethyl-N-[4-(1-methylpyrazol-4-yl)butyl]propan-1-amine;hydrochloride?
The InChIKey is DLJFJAUMHQMVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3.ClH/c1-13(2,3)11-14-8-6-5-7-12-9-15-16(4)10-12;/h9-10,14H,5-8,11H2,1-4H3;1H.
What are the key properties of 2,2-dimethyl-N-[4-(1-methylpyrazol-4-yl)butyl]propan-1-amine;hydrochloride?
2,2-dimethyl-N-[4-(1-methylpyrazol-4-yl)butyl]propan-1-amine;hydrochloride has a molecular weight of 259.82 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[4-(1-methylpyrazol-4-yl)butyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 115610520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).