1-chloro-2-(chloromethyl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]butan-2-amine

C12H21Cl2N3 — CID 107867118

IUPAC1-chloro-2-(chloromethyl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]butan-2-amine
SMILESCCn1nc(C)cc1CNC(CC)(CCl)CCl
InChIInChI=1S/C12H21Cl2N3/c1-4-12(8-13,9-14)15-7-11-6-10(3)16-17(11)5-2/h6,15H,4-5,7-9H2,1-3H3
InChIKeyNNZSSGNGBUTJPS-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.93
Rot. Bonds7

About 1-chloro-2-(chloromethyl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]butan-2-amine

1-chloro-2-(chloromethyl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]butan-2-amine (PubChem CID 107867118) has the molecular formula C12H21Cl2N3 and a molecular weight of 278.23 g/mol. Its IUPAC name is 1-chloro-2-(chloromethyl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name1-chloro-2-(chloromethyl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]butan-2-amine
PubChem CID107867118
Molecular FormulaC12H21Cl2N3
Molecular Weight278.23 g/mol
Exact Mass277.11
IUPAC Name1-chloro-2-(chloromethyl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]butan-2-amine
SMILESCCn1nc(C)cc1CNC(CC)(CCl)CCl
InChIInChI=1S/C12H21Cl2N3/c1-4-12(8-13,9-14)15-7-11-6-10(3)16-17(11)5-2/h6,15H,4-5,7-9H2,1-3H3
InChIKeyNNZSSGNGBUTJPS-UHFFFAOYSA-N
XLogP2.93
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.93
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

5-[2-(chloromethyl)-2-ethylbutyl]-1-ethyl-3-methylpyrazole
CID 66035159
5-(chloromethyl)-1-ethyl-3-methylpyrazole
CID 50896690
3-[(2-ethyl-5-methylpyrazol-3-yl)methylamino]-2,3-dimethylbutan-2-ol
CID 106190012
5-[2-(chloromethyl)-2-ethylhexyl]-1-ethyl-3-methylpyrazole
CID 66034483
5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1-ethyl-3-methylpyrazole
CID 79446601
5-[[1-(chloromethyl)cyclopentyl]methyl]-1-ethyl-3-methylpyrazole
CID 66034904
1-(2-ethyl-5-methylpyrazol-3-yl)propan-2-ylhydrazine
CID 105201198
2-[(1,3-diethylpyrazol-5-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852272
2-chloro-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-3-methylaniline
CID 114252018
N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]morpholin-4-amine
CID 83020855
5-[2-(chloromethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole
CID 66036324
2-bromo-5-chloro-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]aniline
CID 81281056

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(chloromethyl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]butan-2-amine?
The IUPAC name of 1-chloro-2-(chloromethyl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]butan-2-amine (CID 107867118) is 1-chloro-2-(chloromethyl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]butan-2-amine.
What is the SMILES notation for 1-chloro-2-(chloromethyl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]butan-2-amine?
The canonical SMILES for 1-chloro-2-(chloromethyl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]butan-2-amine is CCn1nc(C)cc1CNC(CC)(CCl)CCl.
What is the InChIKey of 1-chloro-2-(chloromethyl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]butan-2-amine?
The InChIKey is NNZSSGNGBUTJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21Cl2N3/c1-4-12(8-13,9-14)15-7-11-6-10(3)16-17(11)5-2/h6,15H,4-5,7-9H2,1-3H3.
What are the key properties of 1-chloro-2-(chloromethyl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]butan-2-amine?
1-chloro-2-(chloromethyl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]butan-2-amine has a molecular weight of 278.23 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(chloromethyl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]butan-2-amine is sourced from PubChem (CID 107867118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).