1-(5-bromo-2-chlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine

C13H16BrClN4 — CID 105038917

IUPAC1-(5-bromo-2-chlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
SMILESCCCn1nncc1C(NC)c1cc(Br)ccc1Cl
InChIInChI=1S/C13H16BrClN4/c1-3-6-19-12(8-17-18-19)13(16-2)10-7-9(14)4-5-11(10)15/h4-5,7-8,13,16H,3,6H2,1-2H3
InChIKeyUWJVDZSQTFPZHV-UHFFFAOYSA-N
MW343.66 g/mol
LogP3.41
Rot. Bonds5

About 1-(5-bromo-2-chlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine

1-(5-bromo-2-chlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine (PubChem CID 105038917) has the molecular formula C13H16BrClN4 and a molecular weight of 343.66 g/mol. Its IUPAC name is 1-(5-bromo-2-chlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine.

Molecular Properties

Compound Name1-(5-bromo-2-chlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
PubChem CID105038917
Molecular FormulaC13H16BrClN4
Molecular Weight343.66 g/mol
Exact Mass342.02
IUPAC Name1-(5-bromo-2-chlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
SMILESCCCn1nncc1C(NC)c1cc(Br)ccc1Cl
InChIInChI=1S/C13H16BrClN4/c1-3-6-19-12(8-17-18-19)13(16-2)10-7-9(14)4-5-11(10)15/h4-5,7-8,13,16H,3,6H2,1-2H3
InChIKeyUWJVDZSQTFPZHV-UHFFFAOYSA-N
XLogP3.41
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.66
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dibromophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 105038962
1-(3,4-dichlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114688813
1-(3-bromophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114687111
N-[(4-bromophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 114687035
[(4-bromophenyl)-(3-propyltriazol-4-yl)methyl]hydrazine
CID 105192382
1-(3-bromo-5-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 105038575
1-(5-bromo-2-chlorophenyl)-N-methyl-1-(1-propylpyrazol-4-yl)methanamine
CID 115808196
1-(3-bromo-4-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 105038815
1-(2,5-dibromophenyl)-N-methyl-1-(2-propylpyrazol-3-yl)methanamine
CID 115857773
1-(2-fluoro-5-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 105038680
N-methyl-1-(3-propyltriazol-4-yl)-1-(2,3,4-trifluorophenyl)methanamine
CID 105038832
1-(4-methoxyphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114686853

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-chlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine?
The IUPAC name of 1-(5-bromo-2-chlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine (CID 105038917) is 1-(5-bromo-2-chlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine.
What is the SMILES notation for 1-(5-bromo-2-chlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine?
The canonical SMILES for 1-(5-bromo-2-chlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine is CCCn1nncc1C(NC)c1cc(Br)ccc1Cl.
What is the InChIKey of 1-(5-bromo-2-chlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine?
The InChIKey is UWJVDZSQTFPZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN4/c1-3-6-19-12(8-17-18-19)13(16-2)10-7-9(14)4-5-11(10)15/h4-5,7-8,13,16H,3,6H2,1-2H3.
What are the key properties of 1-(5-bromo-2-chlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine?
1-(5-bromo-2-chlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine has a molecular weight of 343.66 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-chlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine is sourced from PubChem (CID 105038917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).