3,3-dimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine

C16H23N3 — CID 115581160

IUPAC3,3-dimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine
SMILESCC(C)(C)CCNCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C16H23N3/c1-16(2,3)9-11-17-13-14-5-7-15(8-6-14)19-12-4-10-18-19/h4-8,10,12,17H,9,11,13H2,1-3H3
InChIKeyQXUQWYTXEPPAEX-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.40
Rot. Bonds5

About 3,3-dimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine

3,3-dimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine (PubChem CID 115581160) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 3,3-dimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine
PubChem CID115581160
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name3,3-dimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine
SMILESCC(C)(C)CCNCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C16H23N3/c1-16(2,3)9-11-17-13-14-5-7-15(8-6-14)19-12-4-10-18-19/h4-8,10,12,17H,9,11,13H2,1-3H3
InChIKeyQXUQWYTXEPPAEX-UHFFFAOYSA-N
XLogP3.40
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.40
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

2,2-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylamino]butanoic acid
CID 122126715
6-[(4-pyrazol-1-ylphenyl)methylamino]hexan-1-ol
CID 103924243
N'-methyl-N'-propan-2-yl-N-[(4-pyrazol-1-ylphenyl)methyl]ethane-1,2-diamine
CID 62635762
3-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]propan-1-amine
CID 115573877
2-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine
CID 61170676
1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(4-pyrazol-1-ylphenyl)methylamino]butan-2-ol;hydrochloride
CID 47075614
N-[(3-methylphenyl)methyl]-1-(4-pyrazol-1-ylphenyl)methanamine
CID 43768777
N-[(2-chlorophenyl)methyl]-1-(4-pyrazol-1-ylphenyl)methanamine
CID 43226678
2-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine
CID 63332359
4-ethyl-N-[(4-pyrazol-1-ylphenyl)methyl]aniline
CID 43226671
N-propan-2-yl-2-[(4-pyrazol-1-ylphenyl)methylamino]acetamide
CID 43232183
2-[(4-pyrazol-1-ylphenyl)methylamino]propane-1,3-diol
CID 65310420

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine?
The IUPAC name of 3,3-dimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine (CID 115581160) is 3,3-dimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine.
What is the SMILES notation for 3,3-dimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine?
The canonical SMILES for 3,3-dimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine is CC(C)(C)CCNCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 3,3-dimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine?
The InChIKey is QXUQWYTXEPPAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-16(2,3)9-11-17-13-14-5-7-15(8-6-14)19-12-4-10-18-19/h4-8,10,12,17H,9,11,13H2,1-3H3.
What are the key properties of 3,3-dimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine?
3,3-dimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine has a molecular weight of 257.38 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine is sourced from PubChem (CID 115581160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).