N-[(3-bromo-5-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine

C14H17BrClN3 — CID 107947083

IUPACN-[(3-bromo-5-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Cl)cc(Br)c1)c1ccn(C)n1
InChIInChI=1S/C14H17BrClN3/c1-3-5-17-14(13-4-6-19(2)18-13)10-7-11(15)9-12(16)8-10/h4,6-9,14,17H,3,5H2,1-2H3
InChIKeyAMBKTUQWBWGALY-UHFFFAOYSA-N
MW342.67 g/mol
LogP3.92
Rot. Bonds5

About N-[(3-bromo-5-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine

N-[(3-bromo-5-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine (PubChem CID 107947083) has the molecular formula C14H17BrClN3 and a molecular weight of 342.67 g/mol. Its IUPAC name is N-[(3-bromo-5-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
PubChem CID107947083
Molecular FormulaC14H17BrClN3
Molecular Weight342.67 g/mol
Exact Mass341.03
IUPAC NameN-[(3-bromo-5-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Cl)cc(Br)c1)c1ccn(C)n1
InChIInChI=1S/C14H17BrClN3/c1-3-5-17-14(13-4-6-19(2)18-13)10-7-11(15)9-12(16)8-10/h4,6-9,14,17H,3,5H2,1-2H3
InChIKeyAMBKTUQWBWGALY-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-[(3,5-dichlorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103135352
N-[(3-bromo-4-methylphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103135450
N-[(5-chloro-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103131480
N-[(3-bromo-5-chlorophenyl)-(1-ethylimidazol-2-yl)methyl]propan-1-amine
CID 107945889
N-[(4-bromo-2-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103134499
N-[(2-bromo-4-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103135354
N-[(3-bromo-5-chlorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine
CID 107950442
N-[(1-methylpyrazol-3-yl)-pyrimidin-2-ylmethyl]propan-1-amine
CID 103130771
N-[(3-bromo-5-chlorophenyl)-(2,3-dimethylphenyl)methyl]propan-1-amine
CID 107945601
1-(3-chloro-5-methylphenyl)-N-methyl-1-(1-methylpyrazol-3-yl)methanamine
CID 103134589
N-[(4,5-dimethylthiophen-2-yl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103134486
N-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 106645666

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-5-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine (CID 107947083) is N-[(3-bromo-5-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-5-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine is CCCNC(c1cc(Cl)cc(Br)c1)c1ccn(C)n1.
What is the InChIKey of N-[(3-bromo-5-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine?
The InChIKey is AMBKTUQWBWGALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3/c1-3-5-17-14(13-4-6-19(2)18-13)10-7-11(15)9-12(16)8-10/h4,6-9,14,17H,3,5H2,1-2H3.
What are the key properties of N-[(3-bromo-5-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine?
N-[(3-bromo-5-chlorophenyl)-(1-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-[(3-bromo-5-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 107947083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).