N-[(2-bromo-5-methoxyphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine

C15H21BrN4O — CID 105182104

IUPACN-[(2-bromo-5-methoxyphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
SMILESCCCn1nncc1C(NCC)c1cc(OC)ccc1Br
InChIInChI=1S/C15H21BrN4O/c1-4-8-20-14(10-18-19-20)15(17-5-2)12-9-11(21-3)6-7-13(12)16/h6-7,9-10,15,17H,4-5,8H2,1-3H3
InChIKeyYYCPYKZTKCESKD-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.16
Rot. Bonds7

About N-[(2-bromo-5-methoxyphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine

N-[(2-bromo-5-methoxyphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine (PubChem CID 105182104) has the molecular formula C15H21BrN4O and a molecular weight of 353.26 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxyphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxyphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
PubChem CID105182104
Molecular FormulaC15H21BrN4O
Molecular Weight353.26 g/mol
Exact Mass352.09
IUPAC NameN-[(2-bromo-5-methoxyphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
SMILESCCCn1nncc1C(NCC)c1cc(OC)ccc1Br
InChIInChI=1S/C15H21BrN4O/c1-4-8-20-14(10-18-19-20)15(17-5-2)12-9-11(21-3)6-7-13(12)16/h6-7,9-10,15,17H,4-5,8H2,1-3H3
InChIKeyYYCPYKZTKCESKD-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dibromophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 105038962
N-[(3-bromo-2-fluorophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 107953661
N-[(4-bromophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 114687035
1-(4-methoxyphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114686853
[(2-bromo-5-methoxyphenyl)-(2-propylpyrazol-3-yl)methyl]hydrazine
CID 105307040
N-[(5-bromofuran-2-yl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105038850
(2,4-dimethoxyphenyl)-(3-propyltriazol-4-yl)methanamine
CID 105038798
N-[(5-bromothiophen-2-yl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 114687820
N-[(2-bromo-5-methylphenyl)-(3-methyltriazol-4-yl)methyl]ethanamine
CID 105043552
N-[(2-bromo-5-methoxyphenyl)-(5-methyl-3-pyridinyl)methyl]ethanamine
CID 105173796
N-[(5-chloro-2-methylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105038903
N-[(3-bromo-5-methylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105038502

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxyphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-5-methoxyphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine (CID 105182104) is N-[(2-bromo-5-methoxyphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-5-methoxyphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-5-methoxyphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine is CCCn1nncc1C(NCC)c1cc(OC)ccc1Br.
What is the InChIKey of N-[(2-bromo-5-methoxyphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine?
The InChIKey is YYCPYKZTKCESKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4O/c1-4-8-20-14(10-18-19-20)15(17-5-2)12-9-11(21-3)6-7-13(12)16/h6-7,9-10,15,17H,4-5,8H2,1-3H3.
What are the key properties of N-[(2-bromo-5-methoxyphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine?
N-[(2-bromo-5-methoxyphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine has a molecular weight of 353.26 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methoxyphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 105182104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).