N-[(2-bromo-4-chlorophenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine

C14H17BrClN3 — CID 107993253

IUPACN-[(2-bromo-4-chlorophenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)cc1Br)c1ccnn1C
InChIInChI=1S/C14H17BrClN3/c1-3-7-17-14(13-6-8-18-19(13)2)11-5-4-10(16)9-12(11)15/h4-6,8-9,14,17H,3,7H2,1-2H3
InChIKeyMRXOFJIIOBNHDT-UHFFFAOYSA-N
MW342.67 g/mol
LogP3.92
Rot. Bonds5

About N-[(2-bromo-4-chlorophenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine

N-[(2-bromo-4-chlorophenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine (PubChem CID 107993253) has the molecular formula C14H17BrClN3 and a molecular weight of 342.67 g/mol. Its IUPAC name is N-[(2-bromo-4-chlorophenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-chlorophenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
PubChem CID107993253
Molecular FormulaC14H17BrClN3
Molecular Weight342.67 g/mol
Exact Mass341.03
IUPAC NameN-[(2-bromo-4-chlorophenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)cc1Br)c1ccnn1C
InChIInChI=1S/C14H17BrClN3/c1-3-7-17-14(13-6-8-18-19(13)2)11-5-4-10(16)9-12(11)15/h4-6,8-9,14,17H,3,7H2,1-2H3
InChIKeyMRXOFJIIOBNHDT-UHFFFAOYSA-N
XLogP3.92
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.67
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromo-4-methylphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 115858461
N-[(4-chloro-2-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 115858611
N-[(5-bromo-2-chlorophenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 115858618
N-[(2-chloro-4-methylphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 106857639
N-[(2-methylpyrazol-3-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine
CID 115858376
N-[(2-fluoro-4-methylphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 115858593
N-[(2-bromofuran-3-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 106857638
N-[(3,6-dimethylpyridazin-4-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 105148759
N-[(3-chloro-5-methylphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 115858459
N-[(3,5-dichloro-2-pyridinyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 79781062
N-[(1,5-dimethylpyrazol-4-yl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 105148542
N-[(3-bromo-4-methoxyphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 115858444

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-chlorophenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-bromo-4-chlorophenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine (CID 107993253) is N-[(2-bromo-4-chlorophenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-bromo-4-chlorophenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-bromo-4-chlorophenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine is CCCNC(c1ccc(Cl)cc1Br)c1ccnn1C.
What is the InChIKey of N-[(2-bromo-4-chlorophenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine?
The InChIKey is MRXOFJIIOBNHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3/c1-3-7-17-14(13-6-8-18-19(13)2)11-5-4-10(16)9-12(11)15/h4-6,8-9,14,17H,3,7H2,1-2H3.
What are the key properties of N-[(2-bromo-4-chlorophenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine?
N-[(2-bromo-4-chlorophenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine has a molecular weight of 342.67 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-chlorophenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 107993253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).