N-[[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine

C14H19BrN4O — CID 63046028

IUPACN-[[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(OCc2nnc(C)n2C)c(Br)c1
InChIInChI=1S/C14H19BrN4O/c1-4-16-8-11-5-6-13(12(15)7-11)20-9-14-18-17-10(2)19(14)3/h5-7,16H,4,8-9H2,1-3H3
InChIKeyPNBNRAPFDRLXNO-UHFFFAOYSA-N
MW339.24 g/mol
LogP2.57
Rot. Bonds6

About N-[[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine

N-[[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine (PubChem CID 63046028) has the molecular formula C14H19BrN4O and a molecular weight of 339.24 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
PubChem CID63046028
Molecular FormulaC14H19BrN4O
Molecular Weight339.24 g/mol
Exact Mass338.07
IUPAC NameN-[[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(OCc2nnc(C)n2C)c(Br)c1
InChIInChI=1S/C14H19BrN4O/c1-4-16-8-11-5-6-13(12(15)7-11)20-9-14-18-17-10(2)19(14)3/h5-7,16H,4,8-9H2,1-3H3
InChIKeyPNBNRAPFDRLXNO-UHFFFAOYSA-N
XLogP2.57
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 52.57
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-[[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 43525012
1-[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-2-amine
CID 63050993
N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorophenyl]methyl]propan-1-amine
CID 107687338
N-[[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 43525018
N-[[3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]phenyl]methyl]ethanamine
CID 63046370
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 63046886
N-[[3-bromo-4-[(5-bromo-2-pyridinyl)methoxy]phenyl]methyl]ethanamine
CID 104796270
N-[[3-bromo-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]ethanamine
CID 63044984
1-[3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine
CID 107741967
2-[2-bromo-4-(ethylaminomethyl)phenoxy]ethanol
CID 63044980
1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine
CID 43525011

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine (CID 63046028) is N-[[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine is CCNCc1ccc(OCc2nnc(C)n2C)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine?
The InChIKey is PNBNRAPFDRLXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O/c1-4-16-8-11-5-6-13(12(15)7-11)20-9-14-18-17-10(2)19(14)3/h5-7,16H,4,8-9H2,1-3H3.
What are the key properties of N-[[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine?
N-[[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine has a molecular weight of 339.24 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine is sourced from PubChem (CID 63046028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).