1-(5-bromo-2-propoxyphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine

C14H19BrN4O — CID 103884481

IUPAC1-(5-bromo-2-propoxyphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCCCOc1ccc(Br)cc1CNCc1ncn(C)n1
InChIInChI=1S/C14H19BrN4O/c1-3-6-20-13-5-4-12(15)7-11(13)8-16-9-14-17-10-19(2)18-14/h4-5,7,10,16H,3,6,8-9H2,1-2H3
InChIKeySGMIJOJRUAMJKM-UHFFFAOYSA-N
MW339.24 g/mol
LogP2.66
Rot. Bonds7

About 1-(5-bromo-2-propoxyphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine

1-(5-bromo-2-propoxyphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine (PubChem CID 103884481) has the molecular formula C14H19BrN4O and a molecular weight of 339.24 g/mol. Its IUPAC name is 1-(5-bromo-2-propoxyphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(5-bromo-2-propoxyphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
PubChem CID103884481
Molecular FormulaC14H19BrN4O
Molecular Weight339.24 g/mol
Exact Mass338.07
IUPAC Name1-(5-bromo-2-propoxyphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCCCOc1ccc(Br)cc1CNCc1ncn(C)n1
InChIInChI=1S/C14H19BrN4O/c1-3-6-20-13-5-4-12(15)7-11(13)8-16-9-14-17-10-19(2)18-14/h4-5,7,10,16H,3,6,8-9H2,1-2H3
InChIKeySGMIJOJRUAMJKM-UHFFFAOYSA-N
XLogP2.66
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-bromo-2-propoxyphenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 63237378
N-[(5-bromo-2-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 29224809
N-[(5-bromo-2-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 29224737
N-[(5-bromo-2-propoxyphenyl)methyl]-1,3,5-trimethylpyrazol-4-amine
CID 43768809
N-[(5-bromo-2-propoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115592081
2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]prop-2-en-1-amine
CID 115614925
1-(5-bromo-2-propoxyphenyl)-N-methoxymethanamine
CID 82706232
N-[(5-bromo-2-propoxyphenyl)methyl]-1-(5-methylfuran-2-yl)methanamine
CID 62524190
1-(5-bromo-2-propoxyphenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 61013628
N-[(5-bromo-2-propoxyphenyl)methyl]-2,2-diethoxyethanamine
CID 78910425
N-[(5-bromo-2-propoxyphenyl)methyl]propan-2-amine
CID 29224796
N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
CID 43277546

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-propoxyphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The IUPAC name of 1-(5-bromo-2-propoxyphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine (CID 103884481) is 1-(5-bromo-2-propoxyphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(5-bromo-2-propoxyphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-(5-bromo-2-propoxyphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine is CCCOc1ccc(Br)cc1CNCc1ncn(C)n1.
What is the InChIKey of 1-(5-bromo-2-propoxyphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The InChIKey is SGMIJOJRUAMJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O/c1-3-6-20-13-5-4-12(15)7-11(13)8-16-9-14-17-10-19(2)18-14/h4-5,7,10,16H,3,6,8-9H2,1-2H3.
What are the key properties of 1-(5-bromo-2-propoxyphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
1-(5-bromo-2-propoxyphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine has a molecular weight of 339.24 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-propoxyphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine is sourced from PubChem (CID 103884481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).