N-[1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethyl]propan-1-amine

C15H21BrN4O — CID 107041724

IUPACN-[1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Br)cc1OCc1cn(C)nn1
InChIInChI=1S/C15H21BrN4O/c1-4-7-17-11(2)14-6-5-12(16)8-15(14)21-10-13-9-20(3)19-18-13/h5-6,8-9,11,17H,4,7,10H2,1-3H3
InChIKeyBWSBGGGBFLNYHH-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.22
Rot. Bonds7

About N-[1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethyl]propan-1-amine

N-[1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethyl]propan-1-amine (PubChem CID 107041724) has the molecular formula C15H21BrN4O and a molecular weight of 353.26 g/mol. Its IUPAC name is N-[1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethyl]propan-1-amine
PubChem CID107041724
Molecular FormulaC15H21BrN4O
Molecular Weight353.26 g/mol
Exact Mass352.09
IUPAC NameN-[1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Br)cc1OCc1cn(C)nn1
InChIInChI=1S/C15H21BrN4O/c1-4-7-17-11(2)14-6-5-12(16)8-15(14)21-10-13-9-20(3)19-18-13/h5-6,8-9,11,17H,4,7,10H2,1-3H3
InChIKeyBWSBGGGBFLNYHH-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol
CID 107043932
1-[5-bromo-2-[1-(propylamino)ethyl]phenoxy]propan-2-ol
CID 102947867
N-[1-[4-bromo-2-(furan-2-ylmethoxy)phenyl]ethyl]propan-1-amine
CID 82975485
1-[4-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-ethylethanamine
CID 102947792
N-[1-[4-bromo-2-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]ethyl]propan-1-amine
CID 102947838
N-[1-[4-bromo-2-(cyclobutylmethoxy)phenyl]ethyl]propan-1-amine
CID 102947868
N-ethyl-1-[2-fluoro-4-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanamine
CID 107717133
1-[5-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]butan-2-amine
CID 107051843
5-bromo-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid
CID 113437332
1-[[5-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]cyclopentan-1-ol
CID 102947830
N-[1-[4-bromo-2-(2-thiophen-3-ylethoxy)phenyl]ethyl]propan-1-amine
CID 102947829
N-[1-(4-bromo-2-phenoxyphenyl)ethyl]propan-1-amine
CID 82975716

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethyl]propan-1-amine (CID 107041724) is N-[1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(Br)cc1OCc1cn(C)nn1.
What is the InChIKey of N-[1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethyl]propan-1-amine?
The InChIKey is BWSBGGGBFLNYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4O/c1-4-7-17-11(2)14-6-5-12(16)8-15(14)21-10-13-9-20(3)19-18-13/h5-6,8-9,11,17H,4,7,10H2,1-3H3.
What are the key properties of N-[1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethyl]propan-1-amine?
N-[1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethyl]propan-1-amine has a molecular weight of 353.26 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 107041724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).