N-[[1-[2-[(4-bromophenyl)methoxy]ethyl]triazol-4-yl]methyl]cyclopropanamine

C15H19BrN4O — CID 82807547

IUPACN-[[1-[2-[(4-bromophenyl)methoxy]ethyl]triazol-4-yl]methyl]cyclopropanamine
SMILESBrc1ccc(COCCn2cc(CNC3CC3)nn2)cc1
InChIInChI=1S/C15H19BrN4O/c16-13-3-1-12(2-4-13)11-21-8-7-20-10-15(18-19-20)9-17-14-5-6-14/h1-4,10,14,17H,5-9,11H2
InChIKeyVDPKCSIZKFOUEF-UHFFFAOYSA-N
MW351.25 g/mol
LogP2.51
Rot. Bonds8

About N-[[1-[2-[(4-bromophenyl)methoxy]ethyl]triazol-4-yl]methyl]cyclopropanamine

N-[[1-[2-[(4-bromophenyl)methoxy]ethyl]triazol-4-yl]methyl]cyclopropanamine (PubChem CID 82807547) has the molecular formula C15H19BrN4O and a molecular weight of 351.25 g/mol. Its IUPAC name is N-[[1-[2-[(4-bromophenyl)methoxy]ethyl]triazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-[2-[(4-bromophenyl)methoxy]ethyl]triazol-4-yl]methyl]cyclopropanamine
PubChem CID82807547
Molecular FormulaC15H19BrN4O
Molecular Weight351.25 g/mol
Exact Mass350.07
IUPAC NameN-[[1-[2-[(4-bromophenyl)methoxy]ethyl]triazol-4-yl]methyl]cyclopropanamine
SMILESBrc1ccc(COCCn2cc(CNC3CC3)nn2)cc1
InChIInChI=1S/C15H19BrN4O/c16-13-3-1-12(2-4-13)11-21-8-7-20-10-15(18-19-20)9-17-14-5-6-14/h1-4,10,14,17H,5-9,11H2
InChIKeyVDPKCSIZKFOUEF-UHFFFAOYSA-N
XLogP2.51
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.25
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(2-phenylmethoxyethyl)triazol-4-yl]methyl]cyclopropanamine
CID 62444055
N-[[1-[2-[(3-chlorophenyl)methoxy]ethyl]triazol-4-yl]methyl]cyclopropanamine
CID 65125840
N-[[1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazol-4-yl]methyl]cyclopropanamine
CID 115942925
N-[[1-[2-(2-bromo-4-methylphenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine
CID 62460693
N-[[1-[2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethyl]triazol-4-yl]methyl]cyclopropanamine
CID 62455737
N-[[1-(2-pyridin-3-yloxyethyl)triazol-4-yl]methyl]cyclopropanamine
CID 62451750
N-[[1-[2-(1-phenylethoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine
CID 62444388
N-[[1-[(4-ethylphenyl)methyl]triazol-4-yl]methyl]cyclopropanamine
CID 66194177
N-[[1-[2-(oxolan-3-yloxy)ethyl]triazol-4-yl]methyl]cyclopropanamine
CID 63556927
N-[[1-[2-(2,3-dichlorophenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine
CID 62451969
N-[[1-[2-(3-chlorophenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine
CID 62460816
N-[(1-benzyltriazol-4-yl)methyl]cyclopropanamine
CID 66193410

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[(4-bromophenyl)methoxy]ethyl]triazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-[2-[(4-bromophenyl)methoxy]ethyl]triazol-4-yl]methyl]cyclopropanamine (CID 82807547) is N-[[1-[2-[(4-bromophenyl)methoxy]ethyl]triazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-[2-[(4-bromophenyl)methoxy]ethyl]triazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-[2-[(4-bromophenyl)methoxy]ethyl]triazol-4-yl]methyl]cyclopropanamine is Brc1ccc(COCCn2cc(CNC3CC3)nn2)cc1.
What is the InChIKey of N-[[1-[2-[(4-bromophenyl)methoxy]ethyl]triazol-4-yl]methyl]cyclopropanamine?
The InChIKey is VDPKCSIZKFOUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O/c16-13-3-1-12(2-4-13)11-21-8-7-20-10-15(18-19-20)9-17-14-5-6-14/h1-4,10,14,17H,5-9,11H2.
What are the key properties of N-[[1-[2-[(4-bromophenyl)methoxy]ethyl]triazol-4-yl]methyl]cyclopropanamine?
N-[[1-[2-[(4-bromophenyl)methoxy]ethyl]triazol-4-yl]methyl]cyclopropanamine has a molecular weight of 351.25 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-[(4-bromophenyl)methoxy]ethyl]triazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 82807547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).