N-[[3-bromo-4-[(1-methylpyrazol-4-yl)oxymethyl]phenyl]methyl]cyclopropanamine

C15H18BrN3O — CID 102774105

IUPACN-[[3-bromo-4-[(1-methylpyrazol-4-yl)oxymethyl]phenyl]methyl]cyclopropanamine
SMILESCn1cc(OCc2ccc(CNC3CC3)cc2Br)cn1
InChIInChI=1S/C15H18BrN3O/c1-19-9-14(8-18-19)20-10-12-3-2-11(6-15(12)16)7-17-13-4-5-13/h2-3,6,8-9,13,17H,4-5,7,10H2,1H3
InChIKeyHMQHYZXEAKLUEJ-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.01
Rot. Bonds6

About N-[[3-bromo-4-[(1-methylpyrazol-4-yl)oxymethyl]phenyl]methyl]cyclopropanamine

N-[[3-bromo-4-[(1-methylpyrazol-4-yl)oxymethyl]phenyl]methyl]cyclopropanamine (PubChem CID 102774105) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is N-[[3-bromo-4-[(1-methylpyrazol-4-yl)oxymethyl]phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(1-methylpyrazol-4-yl)oxymethyl]phenyl]methyl]cyclopropanamine
PubChem CID102774105
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC NameN-[[3-bromo-4-[(1-methylpyrazol-4-yl)oxymethyl]phenyl]methyl]cyclopropanamine
SMILESCn1cc(OCc2ccc(CNC3CC3)cc2Br)cn1
InChIInChI=1S/C15H18BrN3O/c1-19-9-14(8-18-19)20-10-12-3-2-11(6-15(12)16)7-17-13-4-5-13/h2-3,6,8-9,13,17H,4-5,7,10H2,1H3
InChIKeyHMQHYZXEAKLUEJ-UHFFFAOYSA-N
XLogP3.01
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-bromo-4-[(5-bromo-3-pyridinyl)oxymethyl]phenyl]methyl]cyclopropanamine
CID 102773650
N-[[3-bromo-4-[(2-chlorophenoxy)methyl]phenyl]methyl]cyclopropanamine
CID 102772959
N-[[3-bromo-4-(2,2-difluoroethoxymethyl)phenyl]methyl]cyclopropanamine
CID 102773946
N-[[2-[2-(1-methylpyrazol-4-yl)oxyethoxy]phenyl]methyl]cyclopropanamine
CID 116793588
N-[[4-fluoro-3-[(1-methylpyrazol-4-yl)oxymethyl]phenyl]methyl]ethanamine
CID 107457958
[3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine
CID 102774129
N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]cyclopropanamine
CID 54980066
N-[[5-chloro-2-(1-methylpyrazol-4-yl)oxy-4-pyridinyl]methyl]cyclopropanamine
CID 114929107
N-[[4-fluoro-3-[(1-methylpyrazol-4-yl)oxymethyl]phenyl]methyl]propan-1-amine
CID 107457959
N-[[3-bromo-4-(thiophen-2-ylmethoxymethyl)phenyl]methyl]cyclopropanamine
CID 102773450
4-[(2,4-difluorophenyl)methoxy]-1-methylpyrazole
CID 116794247
N-[[4-[(3-bromo-4-fluorophenoxy)methyl]phenyl]methyl]cyclopropanamine
CID 83231219

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(1-methylpyrazol-4-yl)oxymethyl]phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-bromo-4-[(1-methylpyrazol-4-yl)oxymethyl]phenyl]methyl]cyclopropanamine (CID 102774105) is N-[[3-bromo-4-[(1-methylpyrazol-4-yl)oxymethyl]phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-bromo-4-[(1-methylpyrazol-4-yl)oxymethyl]phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-bromo-4-[(1-methylpyrazol-4-yl)oxymethyl]phenyl]methyl]cyclopropanamine is Cn1cc(OCc2ccc(CNC3CC3)cc2Br)cn1.
What is the InChIKey of N-[[3-bromo-4-[(1-methylpyrazol-4-yl)oxymethyl]phenyl]methyl]cyclopropanamine?
The InChIKey is HMQHYZXEAKLUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-19-9-14(8-18-19)20-10-12-3-2-11(6-15(12)16)7-17-13-4-5-13/h2-3,6,8-9,13,17H,4-5,7,10H2,1H3.
What are the key properties of N-[[3-bromo-4-[(1-methylpyrazol-4-yl)oxymethyl]phenyl]methyl]cyclopropanamine?
N-[[3-bromo-4-[(1-methylpyrazol-4-yl)oxymethyl]phenyl]methyl]cyclopropanamine has a molecular weight of 336.23 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(1-methylpyrazol-4-yl)oxymethyl]phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 102774105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).