1-(3-bromophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine

C13H17BrN4 — CID 114687111

IUPAC1-(3-bromophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
SMILESCCCn1nncc1C(NC)c1cccc(Br)c1
InChIInChI=1S/C13H17BrN4/c1-3-7-18-12(9-16-17-18)13(15-2)10-5-4-6-11(14)8-10/h4-6,8-9,13,15H,3,7H2,1-2H3
InChIKeyLBVKMWNFXYAIPE-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.76
Rot. Bonds5

About 1-(3-bromophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine

1-(3-bromophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine (PubChem CID 114687111) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
PubChem CID114687111
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC Name1-(3-bromophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
SMILESCCCn1nncc1C(NC)c1cccc(Br)c1
InChIInChI=1S/C13H17BrN4/c1-3-7-18-12(9-16-17-18)13(15-2)10-5-4-6-11(14)8-10/h4-6,8-9,13,15H,3,7H2,1-2H3
InChIKeyLBVKMWNFXYAIPE-UHFFFAOYSA-N
XLogP2.76
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3-bromophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromo-5-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 105038575
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
1-[3-(difluoromethoxy)phenyl]-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 105038760
1-(5-bromo-2-chlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 105038917
N-methyl-1-naphthalen-2-yl-1-(3-propyltriazol-4-yl)methanamine
CID 114687541
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
1-(2,6-difluorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114688524
1-(4-methoxyphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114686853
1-(3-ethyltriazol-4-yl)-1-(3-iodophenyl)-N-methylmethanamine
CID 114213558
1-(3-fluoro-5-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114688825

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine?
The IUPAC name of 1-(3-bromophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine (CID 114687111) is 1-(3-bromophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine.
What is the SMILES notation for 1-(3-bromophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine?
The canonical SMILES for 1-(3-bromophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine is CCCn1nncc1C(NC)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine?
The InChIKey is LBVKMWNFXYAIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4/c1-3-7-18-12(9-16-17-18)13(15-2)10-5-4-6-11(14)8-10/h4-6,8-9,13,15H,3,7H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine?
1-(3-bromophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine has a molecular weight of 309.21 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine is sourced from PubChem (CID 114687111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).