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

C14H19BrN4 — CID 105038575

IUPAC1-(3-bromo-5-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
SMILESCCCn1nncc1C(NC)c1cc(C)cc(Br)c1
InChIInChI=1S/C14H19BrN4/c1-4-5-19-13(9-17-18-19)14(16-3)11-6-10(2)7-12(15)8-11/h6-9,14,16H,4-5H2,1-3H3
InChIKeyBXLCFTRKKUNJLV-UHFFFAOYSA-N
MW323.24 g/mol
LogP3.07
Rot. Bonds5

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

1-(3-bromo-5-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine (PubChem CID 105038575) has the molecular formula C14H19BrN4 and a molecular weight of 323.24 g/mol. Its IUPAC name is 1-(3-bromo-5-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine.

Molecular Properties

Compound Name1-(3-bromo-5-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
PubChem CID105038575
Molecular FormulaC14H19BrN4
Molecular Weight323.24 g/mol
Exact Mass322.08
IUPAC Name1-(3-bromo-5-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
SMILESCCCn1nncc1C(NC)c1cc(C)cc(Br)c1
InChIInChI=1S/C14H19BrN4/c1-4-5-19-13(9-17-18-19)14(16-3)11-6-10(2)7-12(15)8-11/h6-9,14,16H,4-5H2,1-3H3
InChIKeyBXLCFTRKKUNJLV-UHFFFAOYSA-N
XLogP3.07
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromo-5-methylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105038502
1-(3-fluoro-5-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114688825
1-(3-bromophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114687111
N-[(3,5-dimethylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105038920
1-(3-bromo-4-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 105038815
1-(2,5-dibromophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 105038962
[(3-bromo-5-fluorophenyl)-(3-propyltriazol-4-yl)methyl]hydrazine
CID 105238620
1-(5-bromo-2-chlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 105038917
1-(3,4-dichlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114688813
1-(3-fluoro-4-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114687190
N-methyl-1-naphthalen-2-yl-1-(3-propyltriazol-4-yl)methanamine
CID 114687541
1-(2-fluoro-5-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 105038680

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine?
The IUPAC name of 1-(3-bromo-5-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine (CID 105038575) is 1-(3-bromo-5-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine.
What is the SMILES notation for 1-(3-bromo-5-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine?
The canonical SMILES for 1-(3-bromo-5-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine is CCCn1nncc1C(NC)c1cc(C)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine?
The InChIKey is BXLCFTRKKUNJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4/c1-4-5-19-13(9-17-18-19)14(16-3)11-6-10(2)7-12(15)8-11/h6-9,14,16H,4-5H2,1-3H3.
What are the key properties of 1-(3-bromo-5-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine?
1-(3-bromo-5-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine has a molecular weight of 323.24 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine is sourced from PubChem (CID 105038575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).