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

C10H18IN3 — CID 114503659

IUPAC3-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine
SMILESCC(C)n1ccc(CNCCCI)n1
InChIInChI=1S/C10H18IN3/c1-9(2)14-7-4-10(13-14)8-12-6-3-5-11/h4,7,9,12H,3,5-6,8H2,1-2H3
InChIKeyDGVMNFLVNMFJEQ-UHFFFAOYSA-N
MW307.18 g/mol
LogP2.38
Rot. Bonds6

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

3-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine (PubChem CID 114503659) has the molecular formula C10H18IN3 and a molecular weight of 307.18 g/mol. Its IUPAC name is 3-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine
PubChem CID114503659
Molecular FormulaC10H18IN3
Molecular Weight307.18 g/mol
Exact Mass307.05
IUPAC Name3-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine
SMILESCC(C)n1ccc(CNCCCI)n1
InChIInChI=1S/C10H18IN3/c1-9(2)14-7-4-10(13-14)8-12-6-3-5-11/h4,7,9,12H,3,5-6,8H2,1-2H3
InChIKeyDGVMNFLVNMFJEQ-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pentan-1-amine
CID 106122187
3-(2-chloroethoxy)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine
CID 106306283
1-iodo-3-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine
CID 107859366
N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]butan-1-amine
CID 122168967
2,2-dimethyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-1-amine
CID 103699639
N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine
CID 64771454
N-[(1-methylpyrrol-2-yl)methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine
CID 122168776
N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-3-methylbutan-1-amine
CID 122168886
N,N-dimethyl-4-[[(1-propan-2-ylpyrazol-3-yl)methylamino]methyl]aniline
CID 122168247
2,2-difluoro-3-[(1-propan-2-ylpyrazol-3-yl)methylamino]propan-1-ol
CID 106176024
N,N,2,2-tetramethyl-N'-[(1-propan-2-ylpyrazol-3-yl)methyl]propane-1,3-diamine
CID 64771973
N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine
CID 115455618

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine?
The IUPAC name of 3-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine (CID 114503659) is 3-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine?
The canonical SMILES for 3-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine is CC(C)n1ccc(CNCCCI)n1.
What is the InChIKey of 3-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine?
The InChIKey is DGVMNFLVNMFJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18IN3/c1-9(2)14-7-4-10(13-14)8-12-6-3-5-11/h4,7,9,12H,3,5-6,8H2,1-2H3.
What are the key properties of 3-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine?
3-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine has a molecular weight of 307.18 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 114503659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).