(1S)-1-(2,4-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine

C13H15Cl2N3 — CID 28600399

IUPAC(1S)-1-(2,4-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESC[C@H](NCc1cnn(C)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2N3/c1-9(12-4-3-11(14)5-13(12)15)16-6-10-7-17-18(2)8-10/h3-5,7-9,16H,6H2,1-2H3/t9-/m0/s1
InChIKeySALUQTWCXXLVLP-VIFPVBQESA-N
MW284.19 g/mol
LogP3.58
Rot. Bonds4

About (1S)-1-(2,4-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine

(1S)-1-(2,4-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine (PubChem CID 28600399) has the molecular formula C13H15Cl2N3 and a molecular weight of 284.19 g/mol. Its IUPAC name is (1S)-1-(2,4-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(2,4-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
PubChem CID28600399
Molecular FormulaC13H15Cl2N3
Molecular Weight284.19 g/mol
Exact Mass283.06
IUPAC Name(1S)-1-(2,4-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESC[C@H](NCc1cnn(C)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2N3/c1-9(12-4-3-11(14)5-13(12)15)16-6-10-7-17-18(2)8-10/h3-5,7-9,16H,6H2,1-2H3/t9-/m0/s1
InChIKeySALUQTWCXXLVLP-VIFPVBQESA-N
XLogP3.58
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.19
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-difluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 43224040
(1S)-N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)ethanamine
CID 11738554
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111081499
1-(2,4-dichlorophenyl)-N-[(4-ethylphenyl)methyl]ethanamine
CID 43080562
N-[(4-cyclopropylphenyl)methyl]-1-(2,4-dichlorophenyl)ethanamine
CID 79969797
2,5-dichloro-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 28600263
1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 166390830
1-(2,4-dichlorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 61438696
4-chloro-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine
CID 83187892
N-[(1-methylpyrazol-4-yl)methyl]-1-(2,4,6-trimethylphenyl)ethanamine
CID 61349253
1-[5-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine
CID 102999720
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide
CID 26602537

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,4-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(2,4-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine (CID 28600399) is (1S)-1-(2,4-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(2,4-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(2,4-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine is C[C@H](NCc1cnn(C)c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of (1S)-1-(2,4-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is SALUQTWCXXLVLP-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15Cl2N3/c1-9(12-4-3-11(14)5-13(12)15)16-6-10-7-17-18(2)8-10/h3-5,7-9,16H,6H2,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-1-(2,4-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
(1S)-1-(2,4-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 284.19 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,4-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 28600399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).