N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine

C15H21BrN4O — CID 66191907

IUPACN-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCOc1ccc(Br)cc1Cn1cc(CNCC(C)C)nn1
InChIInChI=1S/C15H21BrN4O/c1-11(2)7-17-8-14-10-20(19-18-14)9-12-6-13(16)4-5-15(12)21-3/h4-6,10-11,17H,7-9H2,1-3H3
InChIKeyXXYFHUCIBOLCDH-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.84
Rot. Bonds7

About N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine

N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 66191907) has the molecular formula C15H21BrN4O and a molecular weight of 353.26 g/mol. Its IUPAC name is N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID66191907
Molecular FormulaC15H21BrN4O
Molecular Weight353.26 g/mol
Exact Mass352.09
IUPAC NameN-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCOc1ccc(Br)cc1Cn1cc(CNCC(C)C)nn1
InChIInChI=1S/C15H21BrN4O/c1-11(2)7-17-8-14-10-20(19-18-14)9-12-6-13(16)4-5-15(12)21-3/h4-6,10-11,17H,7-9H2,1-3H3
InChIKeyXXYFHUCIBOLCDH-UHFFFAOYSA-N
XLogP2.84
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 66191814
N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66191718
4-(1-bromoethyl)-1-[(5-bromo-2-methoxyphenyl)methyl]triazole
CID 81449354
N-[[1-[[5-(5-fluoro-2-methoxyphenyl)-3-pyridinyl]methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 146103977
N-[[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 62458300
N-[[1-[(3-bromothiophen-2-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66193266
[1-[(5-fluoro-2-methoxyphenyl)methyl]triazol-4-yl]methanamine
CID 55029615
N-[[1-(4-bromo-2-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66206892
methyl 2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]acetate
CID 115876973
1-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]-N-methylmethanamine
CID 66193483
4-(2-bromoethyl)-1-[(2-methoxy-5-methylphenyl)methyl]triazole
CID 62396004
2-methyl-N-[[1-[(5-methyl-1,2-oxazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66193441

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine (CID 66191907) is N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine is COc1ccc(Br)cc1Cn1cc(CNCC(C)C)nn1.
What is the InChIKey of N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is XXYFHUCIBOLCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4O/c1-11(2)7-17-8-14-10-20(19-18-14)9-12-6-13(16)4-5-15(12)21-3/h4-6,10-11,17H,7-9H2,1-3H3.
What are the key properties of N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine?
N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 353.26 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 66191907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).