1-[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-2-amine

C15H21BrN4O — CID 63050993

IUPAC1-[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(OCc2nnc(C)n2C)c(Br)c1
InChIInChI=1S/C15H21BrN4O/c1-4-12(17)7-11-5-6-14(13(16)8-11)21-9-15-19-18-10(2)20(15)3/h5-6,8,12H,4,7,9,17H2,1-3H3
InChIKeyLJPCEEZCUQPXMU-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.74
Rot. Bonds6

About 1-[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-2-amine

1-[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-2-amine (PubChem CID 63050993) has the molecular formula C15H21BrN4O and a molecular weight of 353.26 g/mol. Its IUPAC name is 1-[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-2-amine
PubChem CID63050993
Molecular FormulaC15H21BrN4O
Molecular Weight353.26 g/mol
Exact Mass352.09
IUPAC Name1-[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(OCc2nnc(C)n2C)c(Br)c1
InChIInChI=1S/C15H21BrN4O/c1-4-12(17)7-11-5-6-14(13(16)8-11)21-9-15-19-18-10(2)20(15)3/h5-6,8,12H,4,7,9,17H2,1-3H3
InChIKeyLJPCEEZCUQPXMU-UHFFFAOYSA-N
XLogP2.74
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methanamine
CID 63044621
N-[[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 63046028
1-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]butan-2-amine
CID 63421771
1-[3-bromo-4-(1,3-thiazol-4-ylmethoxy)phenyl]butan-2-amine
CID 55146768
1-[3-bromo-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]butan-2-amine
CID 63052191
1-[3-bromo-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-amine
CID 63050827
1-[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]butan-2-amine
CID 63422163
1-[3-bromo-4-[(5-ethylthiophen-2-yl)methoxy]phenyl]butan-2-amine
CID 63422250
1-[3-bromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]butan-2-amine
CID 63421902
1-(4,5-dimethyl-1,2,4-triazol-3-yl)butan-2-amine
CID 82413116
1-[3-bromo-4-(2-pyridin-4-ylethoxy)phenyl]butan-2-amine
CID 63051166
1-[3-bromo-4-(2-methylimidazol-1-yl)phenyl]butan-2-amine
CID 114063046

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-2-amine?
The IUPAC name of 1-[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-2-amine (CID 63050993) is 1-[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-2-amine?
The canonical SMILES for 1-[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-2-amine is CCC(N)Cc1ccc(OCc2nnc(C)n2C)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-2-amine?
The InChIKey is LJPCEEZCUQPXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4O/c1-4-12(17)7-11-5-6-14(13(16)8-11)21-9-15-19-18-10(2)20(15)3/h5-6,8,12H,4,7,9,17H2,1-3H3.
What are the key properties of 1-[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-2-amine?
1-[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-2-amine has a molecular weight of 353.26 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-2-amine is sourced from PubChem (CID 63050993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).