1-iodo-3-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine

C12H22IN3 — CID 107859366

IUPAC1-iodo-3-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine
SMILESCC(C)C(CI)NCc1ccn(C(C)C)n1
InChIInChI=1S/C12H22IN3/c1-9(2)12(7-13)14-8-11-5-6-16(15-11)10(3)4/h5-6,9-10,12,14H,7-8H2,1-4H3
InChIKeyGBVACNUJOCLYCD-UHFFFAOYSA-N
MW335.23 g/mol
LogP3.01
Rot. Bonds6

About 1-iodo-3-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine

1-iodo-3-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine (PubChem CID 107859366) has the molecular formula C12H22IN3 and a molecular weight of 335.23 g/mol. Its IUPAC name is 1-iodo-3-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name1-iodo-3-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine
PubChem CID107859366
Molecular FormulaC12H22IN3
Molecular Weight335.23 g/mol
Exact Mass335.09
IUPAC Name1-iodo-3-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine
SMILESCC(C)C(CI)NCc1ccn(C(C)C)n1
InChIInChI=1S/C12H22IN3/c1-9(2)12(7-13)14-8-11-5-6-16(15-11)10(3)4/h5-6,9-10,12,14H,7-8H2,1-4H3
InChIKeyGBVACNUJOCLYCD-UHFFFAOYSA-N
XLogP3.01
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 53.01
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

N-[(1-propan-2-ylpyrazol-3-yl)methyl]pentan-2-amine
CID 64771079
3-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine
CID 114503659
1-(furan-2-yl)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-2-amine
CID 64771807
N-[(1-propan-2-ylpyrazol-3-yl)methyl]hex-1-yn-3-amine
CID 106229761
(1R)-1-(2-fluorophenyl)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]ethanamine
CID 81380918
2-phenyl-2-[(1-propan-2-ylpyrazol-3-yl)methylamino]acetic acid
CID 64772221
4-chloro-1-methoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine
CID 106152849
1-morpholin-4-yl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-2-amine
CID 64771808
4-propan-2-yl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 64773415
N-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclobutanamine
CID 64771100
3-methoxy-4-methyl-1-(1-propan-2-ylpyrazol-3-yl)-N-propylpentan-2-amine
CID 116720670
N-[(1-propan-2-ylpyrazol-3-yl)methyl]butanamide
CID 171523336

Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine?
The IUPAC name of 1-iodo-3-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine (CID 107859366) is 1-iodo-3-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine.
What is the SMILES notation for 1-iodo-3-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine?
The canonical SMILES for 1-iodo-3-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine is CC(C)C(CI)NCc1ccn(C(C)C)n1.
What is the InChIKey of 1-iodo-3-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine?
The InChIKey is GBVACNUJOCLYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22IN3/c1-9(2)12(7-13)14-8-11-5-6-16(15-11)10(3)4/h5-6,9-10,12,14H,7-8H2,1-4H3.
What are the key properties of 1-iodo-3-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine?
1-iodo-3-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine has a molecular weight of 335.23 g/mol, XLogP of 3.01, 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-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine is sourced from PubChem (CID 107859366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).