3,3-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-1-amine

C13H25N3 — CID 112727542

IUPAC3,3-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-1-amine
SMILESCc1nn(C)c(C)c1CNCCC(C)(C)C
InChIInChI=1S/C13H25N3/c1-10-12(11(2)16(6)15-10)9-14-8-7-13(3,4)5/h14H,7-9H2,1-6H3
InChIKeySBWKVAXDCKQHIT-UHFFFAOYSA-N
MW223.36 g/mol
LogP2.56
Rot. Bonds4

About 3,3-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-1-amine

3,3-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-1-amine (PubChem CID 112727542) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is 3,3-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-1-amine
PubChem CID112727542
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name3,3-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-1-amine
SMILESCc1nn(C)c(C)c1CNCCC(C)(C)C
InChIInChI=1S/C13H25N3/c1-10-12(11(2)16(6)15-10)9-14-8-7-13(3,4)5/h14H,7-9H2,1-6H3
InChIKeySBWKVAXDCKQHIT-UHFFFAOYSA-N
XLogP2.56
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-6-[(1,3,5-trimethylpyrazol-4-yl)methylamino]hexanenitrile
CID 106709427
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine
CID 78911426
2-pyrrolidin-1-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
CID 28654112
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pent-4-en-1-amine
CID 78993034
N'-propan-2-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propane-1,3-diamine
CID 113410291
4-(2,2-dimethylpropyl)-1,3,5-trimethylpyrazole
CID 59743946
2,5-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methylamino]hexan-2-ol
CID 111449402
4,4-dimethyl-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentanenitrile
CID 115653083
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]but-2-yn-1-amine
CID 79006322
2-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-2-amine
CID 28610096
2,2-difluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
CID 78958688
3-(2,2,2-trifluoroethoxy)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine
CID 112727734

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-1-amine?
The IUPAC name of 3,3-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-1-amine (CID 112727542) is 3,3-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-1-amine.
What is the SMILES notation for 3,3-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-1-amine?
The canonical SMILES for 3,3-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-1-amine is Cc1nn(C)c(C)c1CNCCC(C)(C)C.
What is the InChIKey of 3,3-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-1-amine?
The InChIKey is SBWKVAXDCKQHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-10-12(11(2)16(6)15-10)9-14-8-7-13(3,4)5/h14H,7-9H2,1-6H3.
What are the key properties of 3,3-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-1-amine?
3,3-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-1-amine has a molecular weight of 223.36 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-1-amine is sourced from PubChem (CID 112727542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).