2-(2-bromophenyl)-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine

C15H21BrN4 — CID 107053492

IUPAC2-(2-bromophenyl)-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine
SMILESCCCNCC(Cc1cn(C)nn1)c1ccccc1Br
InChIInChI=1S/C15H21BrN4/c1-3-8-17-10-12(9-13-11-20(2)19-18-13)14-6-4-5-7-15(14)16/h4-7,11-12,17H,3,8-10H2,1-2H3
InChIKeySGQRVAFRCLITEL-UHFFFAOYSA-N
MW337.26 g/mol
LogP2.90
Rot. Bonds7

About 2-(2-bromophenyl)-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine

2-(2-bromophenyl)-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine (PubChem CID 107053492) has the molecular formula C15H21BrN4 and a molecular weight of 337.26 g/mol. Its IUPAC name is 2-(2-bromophenyl)-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine.

Molecular Properties

Compound Name2-(2-bromophenyl)-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine
PubChem CID107053492
Molecular FormulaC15H21BrN4
Molecular Weight337.26 g/mol
Exact Mass336.09
IUPAC Name2-(2-bromophenyl)-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine
SMILESCCCNCC(Cc1cn(C)nn1)c1ccccc1Br
InChIInChI=1S/C15H21BrN4/c1-3-8-17-10-12(9-13-11-20(2)19-18-13)14-6-4-5-7-15(14)16/h4-7,11-12,17H,3,8-10H2,1-2H3
InChIKeySGQRVAFRCLITEL-UHFFFAOYSA-N
XLogP2.90
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine
CID 107053398
2-(4-fluorophenyl)-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine
CID 107053400
2-benzyl-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine
CID 107052862
4-(1-methyltriazol-4-yl)-2-phenyl-N-propylbutan-1-amine
CID 107059234
2-(2-chlorophenyl)-N-methyl-3-(1-methyltriazol-4-yl)propan-1-amine
CID 107053484
2-[(1-methyltriazol-4-yl)methyl]-N-propylpentan-1-amine
CID 107052901
2-(2-bromophenyl)-N-propylheptan-1-amine
CID 79449289
2-(2-bromophenyl)-3-(3-fluorophenyl)-N-propylpropan-1-amine
CID 79436436
2-(2-chlorophenyl)-3-(1-methyltriazol-4-yl)-N-propan-2-ylpropan-1-amine
CID 107053486
2-(2-bromophenyl)-6-methyl-N-propylheptan-1-amine
CID 83168332
4-[3-bromo-2-(2-methylphenyl)propyl]-1-methyltriazole
CID 107058173
2-(2-bromophenyl)-4-propoxy-N-propylbutan-1-amine
CID 106457201

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine?
The IUPAC name of 2-(2-bromophenyl)-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine (CID 107053492) is 2-(2-bromophenyl)-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine.
What is the SMILES notation for 2-(2-bromophenyl)-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine?
The canonical SMILES for 2-(2-bromophenyl)-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine is CCCNCC(Cc1cn(C)nn1)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine?
The InChIKey is SGQRVAFRCLITEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4/c1-3-8-17-10-12(9-13-11-20(2)19-18-13)14-6-4-5-7-15(14)16/h4-7,11-12,17H,3,8-10H2,1-2H3.
What are the key properties of 2-(2-bromophenyl)-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine?
2-(2-bromophenyl)-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine has a molecular weight of 337.26 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine is sourced from PubChem (CID 107053492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).