1-iodo-3-methyl-N-(2-pyrazol-1-ylethyl)butan-2-amine

C10H18IN3 — CID 107859401

IUPAC1-iodo-3-methyl-N-(2-pyrazol-1-ylethyl)butan-2-amine
SMILESCC(C)C(CI)NCCn1cccn1
InChIInChI=1S/C10H18IN3/c1-9(2)10(8-11)12-5-7-14-6-3-4-13-14/h3-4,6,9-10,12H,5,7-8H2,1-2H3
InChIKeyWJTOXCKRALNAGN-UHFFFAOYSA-N
MW307.18 g/mol
LogP1.93
Rot. Bonds6

About 1-iodo-3-methyl-N-(2-pyrazol-1-ylethyl)butan-2-amine

1-iodo-3-methyl-N-(2-pyrazol-1-ylethyl)butan-2-amine (PubChem CID 107859401) has the molecular formula C10H18IN3 and a molecular weight of 307.18 g/mol. Its IUPAC name is 1-iodo-3-methyl-N-(2-pyrazol-1-ylethyl)butan-2-amine.

Molecular Properties

Compound Name1-iodo-3-methyl-N-(2-pyrazol-1-ylethyl)butan-2-amine
PubChem CID107859401
Molecular FormulaC10H18IN3
Molecular Weight307.18 g/mol
Exact Mass307.05
IUPAC Name1-iodo-3-methyl-N-(2-pyrazol-1-ylethyl)butan-2-amine
SMILESCC(C)C(CI)NCCn1cccn1
InChIInChI=1S/C10H18IN3/c1-9(2)10(8-11)12-5-7-14-6-3-4-13-14/h3-4,6,9-10,12H,5,7-8H2,1-2H3
InChIKeyWJTOXCKRALNAGN-UHFFFAOYSA-N
XLogP1.93
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-(2-pyrazol-1-ylethyl)pentan-3-amine
CID 61459650
4-methyl-3-(2-pyrazol-1-ylethylamino)pentan-1-ol
CID 104891912
4-methyl-N-(2-pyrazol-1-ylethyl)heptan-3-amine
CID 115888843
1-chloro-N-(2-pyrazol-1-ylethyl)propan-2-amine
CID 65025560
N-(2-pyrazol-1-ylethyl)heptan-4-amine
CID 61460010
2-methyl-3-(2-pyrazol-1-ylethylamino)butan-2-ol
CID 65337680
N'-hydroxy-2-(2-pyrazol-1-ylethylamino)propanimidamide
CID 77031329
N',N'-dimethyl-N-(3-methyl-1-pyrazol-1-ylbutan-2-yl)butane-1,4-diamine
CID 114270847
N-(2-iodoethyl)-2-pyrazol-1-ylethanamine
CID 114505529
(1R)-1-(2-methylphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 81374023
1-imidazol-1-yl-N-(2-pyrazol-1-ylethyl)propan-2-amine
CID 61491585
3-(2-pyrazol-1-ylethylamino)butanamide
CID 115676497

Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-methyl-N-(2-pyrazol-1-ylethyl)butan-2-amine?
The IUPAC name of 1-iodo-3-methyl-N-(2-pyrazol-1-ylethyl)butan-2-amine (CID 107859401) is 1-iodo-3-methyl-N-(2-pyrazol-1-ylethyl)butan-2-amine.
What is the SMILES notation for 1-iodo-3-methyl-N-(2-pyrazol-1-ylethyl)butan-2-amine?
The canonical SMILES for 1-iodo-3-methyl-N-(2-pyrazol-1-ylethyl)butan-2-amine is CC(C)C(CI)NCCn1cccn1.
What is the InChIKey of 1-iodo-3-methyl-N-(2-pyrazol-1-ylethyl)butan-2-amine?
The InChIKey is WJTOXCKRALNAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18IN3/c1-9(2)10(8-11)12-5-7-14-6-3-4-13-14/h3-4,6,9-10,12H,5,7-8H2,1-2H3.
What are the key properties of 1-iodo-3-methyl-N-(2-pyrazol-1-ylethyl)butan-2-amine?
1-iodo-3-methyl-N-(2-pyrazol-1-ylethyl)butan-2-amine has a molecular weight of 307.18 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-methyl-N-(2-pyrazol-1-ylethyl)butan-2-amine is sourced from PubChem (CID 107859401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).