N-[[5-[(2-bromo-4-methylphenoxy)methyl]oxolan-2-yl]methyl]cyclopropanamine

C16H22BrNO2 — CID 62460702

IUPACN-[[5-[(2-bromo-4-methylphenoxy)methyl]oxolan-2-yl]methyl]cyclopropanamine
SMILESCc1ccc(OCC2CCC(CNC3CC3)O2)c(Br)c1
InChIInChI=1S/C16H22BrNO2/c1-11-2-7-16(15(17)8-11)19-10-14-6-5-13(20-14)9-18-12-3-4-12/h2,7-8,12-14,18H,3-6,9-10H2,1H3
InChIKeyPTDJYEXZCZYSNH-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.44
Rot. Bonds6

About N-[[5-[(2-bromo-4-methylphenoxy)methyl]oxolan-2-yl]methyl]cyclopropanamine

N-[[5-[(2-bromo-4-methylphenoxy)methyl]oxolan-2-yl]methyl]cyclopropanamine (PubChem CID 62460702) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is N-[[5-[(2-bromo-4-methylphenoxy)methyl]oxolan-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-[(2-bromo-4-methylphenoxy)methyl]oxolan-2-yl]methyl]cyclopropanamine
PubChem CID62460702
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC NameN-[[5-[(2-bromo-4-methylphenoxy)methyl]oxolan-2-yl]methyl]cyclopropanamine
SMILESCc1ccc(OCC2CCC(CNC3CC3)O2)c(Br)c1
InChIInChI=1S/C16H22BrNO2/c1-11-2-7-16(15(17)8-11)19-10-14-6-5-13(20-14)9-18-12-3-4-12/h2,7-8,12-14,18H,3-6,9-10H2,1H3
InChIKeyPTDJYEXZCZYSNH-UHFFFAOYSA-N
XLogP3.44
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-[(2-chloro-5-methylphenoxy)methyl]oxolan-2-yl]methyl]cyclopropanamine
CID 62486419
N-[[5-[(2-bromo-4-chlorophenoxy)methyl]oxolan-2-yl]methyl]cyclopropanamine
CID 62460153
N-[[5-[(2,4-dichlorophenoxy)methyl]oxolan-2-yl]methyl]cyclopropanamine
CID 62459550
N-[[5-[(2,3-dimethylphenoxy)methyl]oxolan-2-yl]methyl]cyclopropanamine
CID 62453151
N-[[5-[(2-bromo-4-methylphenoxy)methyl]-3-methylfuran-2-yl]methyl]cyclopropanamine
CID 62460870
N-[3-(2-bromo-4-methylphenoxy)propyl]cyclopentanamine
CID 62598188
N-[[5-[(2-bromo-4-methylphenoxy)methyl]-2-methylfuran-3-yl]methyl]cyclopropanamine
CID 62460346
1-[5-[(4-bromo-2-methylphenoxy)methyl]oxolan-2-yl]-N-methylmethanamine
CID 63216507
N-[[2-[(2-bromo-4-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine
CID 63498771
N-[[5-[(2,4-dimethylphenoxy)methyl]oxolan-2-yl]methyl]-2-methylpropan-1-amine
CID 62453470
2-[(2-bromo-4-methylphenoxy)methyl]-1-oxaspiro[4.5]decane
CID 102898163
N-[[5-[(3,5-difluorophenoxy)methyl]oxolan-2-yl]methyl]cyclopropanamine
CID 62784526

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2-bromo-4-methylphenoxy)methyl]oxolan-2-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-[(2-bromo-4-methylphenoxy)methyl]oxolan-2-yl]methyl]cyclopropanamine (CID 62460702) is N-[[5-[(2-bromo-4-methylphenoxy)methyl]oxolan-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-[(2-bromo-4-methylphenoxy)methyl]oxolan-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-[(2-bromo-4-methylphenoxy)methyl]oxolan-2-yl]methyl]cyclopropanamine is Cc1ccc(OCC2CCC(CNC3CC3)O2)c(Br)c1.
What is the InChIKey of N-[[5-[(2-bromo-4-methylphenoxy)methyl]oxolan-2-yl]methyl]cyclopropanamine?
The InChIKey is PTDJYEXZCZYSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-11-2-7-16(15(17)8-11)19-10-14-6-5-13(20-14)9-18-12-3-4-12/h2,7-8,12-14,18H,3-6,9-10H2,1H3.
What are the key properties of N-[[5-[(2-bromo-4-methylphenoxy)methyl]oxolan-2-yl]methyl]cyclopropanamine?
N-[[5-[(2-bromo-4-methylphenoxy)methyl]oxolan-2-yl]methyl]cyclopropanamine has a molecular weight of 340.26 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2-bromo-4-methylphenoxy)methyl]oxolan-2-yl]methyl]cyclopropanamine is sourced from PubChem (CID 62460702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).