N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chloro-6-methoxyphenyl)methanamine

C14H17BrClN3O — CID 103292258

IUPACN-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chloro-6-methoxyphenyl)methanamine
SMILESCOc1cccc(Cl)c1CNCc1c(Br)c(C)nn1C
InChIInChI=1S/C14H17BrClN3O/c1-9-14(15)12(19(2)18-9)8-17-7-10-11(16)5-4-6-13(10)20-3/h4-6,17H,7-8H2,1-3H3
InChIKeyYXVLPKKWGYQNBJ-UHFFFAOYSA-N
MW358.67 g/mol
LogP3.44
Rot. Bonds5

About N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chloro-6-methoxyphenyl)methanamine

N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chloro-6-methoxyphenyl)methanamine (PubChem CID 103292258) has the molecular formula C14H17BrClN3O and a molecular weight of 358.67 g/mol. Its IUPAC name is N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chloro-6-methoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chloro-6-methoxyphenyl)methanamine
PubChem CID103292258
Molecular FormulaC14H17BrClN3O
Molecular Weight358.67 g/mol
Exact Mass357.02
IUPAC NameN-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chloro-6-methoxyphenyl)methanamine
SMILESCOc1cccc(Cl)c1CNCc1c(Br)c(C)nn1C
InChIInChI=1S/C14H17BrClN3O/c1-9-14(15)12(19(2)18-9)8-17-7-10-11(16)5-4-6-13(10)20-3/h4-6,17H,7-8H2,1-3H3
InChIKeyYXVLPKKWGYQNBJ-UHFFFAOYSA-N
XLogP3.44
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.67
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-dimethylpyrazole-4,5-diamine
CID 103291777
N-[(2-chloro-6-methoxyphenyl)methyl]-1-(4,5-dibromothiophen-2-yl)methanamine
CID 103292056
N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-dimethylpyrazol-4-amine
CID 104954500
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,6-dimethoxyphenyl)ethanamine
CID 105000224
N-[(2-chloro-6-methoxyphenyl)methyl]-1-(5-methyl-3-pyridinyl)methanamine
CID 103864362
4-bromo-5-[(2-bromo-6-methoxyphenoxy)methyl]-1,3-dimethylpyrazole
CID 83140822
1-(4-bromothiophen-2-yl)-N-[(2-chloro-6-methoxyphenyl)methyl]methanamine
CID 115634848
2-(2-chloro-6-methoxyphenyl)-N-(2,4,5-trimethylpyrazol-3-yl)acetamide
CID 75507798
2-bromo-3-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]aniline
CID 103478606
N-[(2-chloro-6-methoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)methanamine
CID 115634843
N-[(2-chloro-6-methoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 115634762
N-[(2-chloro-6-methoxyphenyl)methyl]-1-(2-methylpyrimidin-4-yl)methanamine
CID 115634860

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chloro-6-methoxyphenyl)methanamine?
The IUPAC name of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chloro-6-methoxyphenyl)methanamine (CID 103292258) is N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chloro-6-methoxyphenyl)methanamine.
What is the SMILES notation for N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chloro-6-methoxyphenyl)methanamine?
The canonical SMILES for N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chloro-6-methoxyphenyl)methanamine is COc1cccc(Cl)c1CNCc1c(Br)c(C)nn1C.
What is the InChIKey of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chloro-6-methoxyphenyl)methanamine?
The InChIKey is YXVLPKKWGYQNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3O/c1-9-14(15)12(19(2)18-9)8-17-7-10-11(16)5-4-6-13(10)20-3/h4-6,17H,7-8H2,1-3H3.
What are the key properties of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chloro-6-methoxyphenyl)methanamine?
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chloro-6-methoxyphenyl)methanamine has a molecular weight of 358.67 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chloro-6-methoxyphenyl)methanamine is sourced from PubChem (CID 103292258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).