N-[[1-[2-(2-bromo-4-methylphenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine

C15H19BrN4O — CID 62460693

IUPACN-[[1-[2-(2-bromo-4-methylphenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine
SMILESCc1ccc(OCCn2cc(CNC3CC3)nn2)c(Br)c1
InChIInChI=1S/C15H19BrN4O/c1-11-2-5-15(14(16)8-11)21-7-6-20-10-13(18-19-20)9-17-12-3-4-12/h2,5,8,10,12,17H,3-4,6-7,9H2,1H3
InChIKeyKHNAWIUGXRSIML-UHFFFAOYSA-N
MW351.25 g/mol
LogP2.68
Rot. Bonds7

About N-[[1-[2-(2-bromo-4-methylphenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine

N-[[1-[2-(2-bromo-4-methylphenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine (PubChem CID 62460693) has the molecular formula C15H19BrN4O and a molecular weight of 351.25 g/mol. Its IUPAC name is N-[[1-[2-(2-bromo-4-methylphenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-[2-(2-bromo-4-methylphenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine
PubChem CID62460693
Molecular FormulaC15H19BrN4O
Molecular Weight351.25 g/mol
Exact Mass350.07
IUPAC NameN-[[1-[2-(2-bromo-4-methylphenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine
SMILESCc1ccc(OCCn2cc(CNC3CC3)nn2)c(Br)c1
InChIInChI=1S/C15H19BrN4O/c1-11-2-5-15(14(16)8-11)21-7-6-20-10-13(18-19-20)9-17-12-3-4-12/h2,5,8,10,12,17H,3-4,6-7,9H2,1H3
InChIKeyKHNAWIUGXRSIML-UHFFFAOYSA-N
XLogP2.68
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.25
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[2-(2,3-dichlorophenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine
CID 62451969
N-[[1-[2-[(4-bromophenyl)methoxy]ethyl]triazol-4-yl]methyl]cyclopropanamine
CID 82807547
N-[[1-[2-(2-chloro-4-methylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
CID 62672051
N-[[1-[2-(3-chlorophenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine
CID 62460816
N-[[1-(2-pyridin-3-yloxyethyl)triazol-4-yl]methyl]cyclopropanamine
CID 62451750
N-[[1-[2-(2-chloro-5-methylphenoxy)ethyl]triazol-4-yl]methyl]ethanamine
CID 62486782
[1-[2-(2-bromo-4-methoxyphenoxy)ethyl]triazol-4-yl]methanamine
CID 104708429
N-[[1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazol-4-yl]methyl]cyclopropanamine
CID 115942925
N-[[1-(2-phenylmethoxyethyl)triazol-4-yl]methyl]cyclopropanamine
CID 62444055
N-[3-(2-bromo-4-methylphenoxy)propyl]cyclopentanamine
CID 62598188
N-[[1-[2-(1-phenylethoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine
CID 62444388
N-[[2-[(2-bromo-4-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine
CID 63498771

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(2-bromo-4-methylphenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-[2-(2-bromo-4-methylphenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine (CID 62460693) is N-[[1-[2-(2-bromo-4-methylphenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-[2-(2-bromo-4-methylphenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-[2-(2-bromo-4-methylphenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine is Cc1ccc(OCCn2cc(CNC3CC3)nn2)c(Br)c1.
What is the InChIKey of N-[[1-[2-(2-bromo-4-methylphenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine?
The InChIKey is KHNAWIUGXRSIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O/c1-11-2-5-15(14(16)8-11)21-7-6-20-10-13(18-19-20)9-17-12-3-4-12/h2,5,8,10,12,17H,3-4,6-7,9H2,1H3.
What are the key properties of N-[[1-[2-(2-bromo-4-methylphenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine?
N-[[1-[2-(2-bromo-4-methylphenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine has a molecular weight of 351.25 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(2-bromo-4-methylphenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 62460693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).