N-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine

C18H20BrNO — CID 83138179

IUPACN-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine
SMILESCc1cc(OCc2cccc(CNC3CC3)c2)ccc1Br
InChIInChI=1S/C18H20BrNO/c1-13-9-17(7-8-18(13)19)21-12-15-4-2-3-14(10-15)11-20-16-5-6-16/h2-4,7-10,16,20H,5-6,11-12H2,1H3
InChIKeyGXSWIAIBWALERN-UHFFFAOYSA-N
MW346.27 g/mol
LogP4.59
Rot. Bonds6

About N-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine

N-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine (PubChem CID 83138179) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is N-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine
PubChem CID83138179
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC NameN-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine
SMILESCc1cc(OCc2cccc(CNC3CC3)c2)ccc1Br
InChIInChI=1S/C18H20BrNO/c1-13-9-17(7-8-18(13)19)21-12-15-4-2-3-14(10-15)11-20-16-5-6-16/h2-4,7-10,16,20H,5-6,11-12H2,1H3
InChIKeyGXSWIAIBWALERN-UHFFFAOYSA-N
XLogP4.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-[(3-bromo-4-fluorophenoxy)methyl]phenyl]methyl]cyclopropanamine
CID 83233513
N-[[2-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine
CID 83138177
N-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]propan-1-amine
CID 83138173
N-[[3-[(3,4-dichlorophenoxy)methyl]phenyl]methyl]cyclopropanamine
CID 63496125
N-[[3-[(3-chlorophenoxy)methyl]phenyl]methyl]cyclopropanamine
CID 62460631
N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride
CID 6471253
N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]cyclopentanamine
CID 17055072
N-[[6-(4-bromo-3-methylphenoxy)-2-pyridinyl]methyl]cyclopropanamine
CID 83134114
N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 39390007
N-[6-(4-bromo-3-methylphenoxy)hexyl]cyclopropanamine
CID 83134751
N-[(4-bromo-3-methylphenyl)methyl]-4-ethylcyclohexan-1-amine
CID 66473412
N-[[4-[(3-bromo-4-fluorophenoxy)methyl]phenyl]methyl]cyclopropanamine
CID 83231219

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine (CID 83138179) is N-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine is Cc1cc(OCc2cccc(CNC3CC3)c2)ccc1Br.
What is the InChIKey of N-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine?
The InChIKey is GXSWIAIBWALERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-13-9-17(7-8-18(13)19)21-12-15-4-2-3-14(10-15)11-20-16-5-6-16/h2-4,7-10,16,20H,5-6,11-12H2,1H3.
What are the key properties of N-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine?
N-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine has a molecular weight of 346.27 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 83138179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).