2-chloro-N-[(1-methylpyrazol-3-yl)methyl]propan-1-amine

C8H14ClN3 — CID 82871684

IUPAC2-chloro-N-[(1-methylpyrazol-3-yl)methyl]propan-1-amine
SMILESCC(Cl)CNCc1ccn(C)n1
InChIInChI=1S/C8H14ClN3/c1-7(9)5-10-6-8-3-4-12(2)11-8/h3-4,7,10H,5-6H2,1-2H3
InChIKeyIVLBJVRIDRAORS-UHFFFAOYSA-N
MW187.67 g/mol
LogP1.14
Rot. Bonds4

About 2-chloro-N-[(1-methylpyrazol-3-yl)methyl]propan-1-amine

2-chloro-N-[(1-methylpyrazol-3-yl)methyl]propan-1-amine (PubChem CID 82871684) has the molecular formula C8H14ClN3 and a molecular weight of 187.67 g/mol. Its IUPAC name is 2-chloro-N-[(1-methylpyrazol-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name2-chloro-N-[(1-methylpyrazol-3-yl)methyl]propan-1-amine
PubChem CID82871684
Molecular FormulaC8H14ClN3
Molecular Weight187.67 g/mol
Exact Mass187.09
IUPAC Name2-chloro-N-[(1-methylpyrazol-3-yl)methyl]propan-1-amine
SMILESCC(Cl)CNCc1ccn(C)n1
InChIInChI=1S/C8H14ClN3/c1-7(9)5-10-6-8-3-4-12(2)11-8/h3-4,7,10H,5-6H2,1-2H3
InChIKeyIVLBJVRIDRAORS-UHFFFAOYSA-N
XLogP1.14
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.67
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]propanenitrile
CID 82881594
2-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-methylsulfanylpropan-1-amine
CID 78957770
2-chloro-N-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine
CID 82871683
2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]propanamide
CID 82881515
3-methyl-1-[(1-methylpyrazol-3-yl)methylamino]pentan-2-ol
CID 115623504
1,1-difluoro-3-[(1-methylpyrazol-3-yl)methylamino]propan-2-ol
CID 103731643
2-[(1-methylpyrazol-3-yl)methylamino]acetonitrile
CID 82881600
3-methyl-N-[(1-methylpyrazol-3-yl)methyl]butan-2-amine
CID 78920945
3-chloro-2,2-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 82872132
1-(1-methylpyrazol-3-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 103884404
3-[(1-methylpyrazol-3-yl)methylamino]-2-phenylpropanoic acid
CID 82881676
3-(3-chloro-2-methylbutyl)-1-methylpyrazole
CID 82876102

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-methylpyrazol-3-yl)methyl]propan-1-amine?
The IUPAC name of 2-chloro-N-[(1-methylpyrazol-3-yl)methyl]propan-1-amine (CID 82871684) is 2-chloro-N-[(1-methylpyrazol-3-yl)methyl]propan-1-amine.
What is the SMILES notation for 2-chloro-N-[(1-methylpyrazol-3-yl)methyl]propan-1-amine?
The canonical SMILES for 2-chloro-N-[(1-methylpyrazol-3-yl)methyl]propan-1-amine is CC(Cl)CNCc1ccn(C)n1.
What is the InChIKey of 2-chloro-N-[(1-methylpyrazol-3-yl)methyl]propan-1-amine?
The InChIKey is IVLBJVRIDRAORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClN3/c1-7(9)5-10-6-8-3-4-12(2)11-8/h3-4,7,10H,5-6H2,1-2H3.
What are the key properties of 2-chloro-N-[(1-methylpyrazol-3-yl)methyl]propan-1-amine?
2-chloro-N-[(1-methylpyrazol-3-yl)methyl]propan-1-amine has a molecular weight of 187.67 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-methylpyrazol-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 82871684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).