2-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylpentan-1-amine

C12H21Cl2N3 — CID 107155986

IUPAC2-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylpentan-1-amine
SMILESCc1nn(C)c(Cl)c1CNCC(Cl)CC(C)C
InChIInChI=1S/C12H21Cl2N3/c1-8(2)5-10(13)6-15-7-11-9(3)16-17(4)12(11)14/h8,10,15H,5-7H2,1-4H3
InChIKeyORPMPNGBOWEHRH-UHFFFAOYSA-N
MW278.23 g/mol
LogP3.13
Rot. Bonds6

About 2-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylpentan-1-amine

2-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylpentan-1-amine (PubChem CID 107155986) has the molecular formula C12H21Cl2N3 and a molecular weight of 278.23 g/mol. Its IUPAC name is 2-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylpentan-1-amine.

Molecular Properties

Compound Name2-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylpentan-1-amine
PubChem CID107155986
Molecular FormulaC12H21Cl2N3
Molecular Weight278.23 g/mol
Exact Mass277.11
IUPAC Name2-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylpentan-1-amine
SMILESCc1nn(C)c(Cl)c1CNCC(Cl)CC(C)C
InChIInChI=1S/C12H21Cl2N3/c1-8(2)5-10(13)6-15-7-11-9(3)16-17(4)12(11)14/h8,10,15H,5-7H2,1-4H3
InChIKeyORPMPNGBOWEHRH-UHFFFAOYSA-N
XLogP3.13
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 53.13
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

N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 115629590
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,2-dicyclopropylethanamine
CID 115656604
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 113470414
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]prop-2-en-1-amine
CID 115576248
4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine
CID 106844376
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylhexan-2-amine
CID 115907864
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-hydroxy-4-methylpentyl)acetamide
CID 110027961
3-[[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3-ethylpentan-1-ol
CID 111498743
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-2-methylbutan-2-ol
CID 115621471
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 115576208
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 115906881
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-ethoxypropan-1-amine
CID 115576209

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylpentan-1-amine?
The IUPAC name of 2-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylpentan-1-amine (CID 107155986) is 2-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylpentan-1-amine.
What is the SMILES notation for 2-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylpentan-1-amine?
The canonical SMILES for 2-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylpentan-1-amine is Cc1nn(C)c(Cl)c1CNCC(Cl)CC(C)C.
What is the InChIKey of 2-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylpentan-1-amine?
The InChIKey is ORPMPNGBOWEHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21Cl2N3/c1-8(2)5-10(13)6-15-7-11-9(3)16-17(4)12(11)14/h8,10,15H,5-7H2,1-4H3.
What are the key properties of 2-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylpentan-1-amine?
2-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylpentan-1-amine has a molecular weight of 278.23 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylpentan-1-amine is sourced from PubChem (CID 107155986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).