N-[[2-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine

C18H20BrNO — CID 83138177

IUPACN-[[2-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine
SMILESCc1cc(OCc2ccccc2CNC2CC2)ccc1Br
InChIInChI=1S/C18H20BrNO/c1-13-10-17(8-9-18(13)19)21-12-15-5-3-2-4-14(15)11-20-16-6-7-16/h2-5,8-10,16,20H,6-7,11-12H2,1H3
InChIKeyPTWXBBFZJAKATJ-UHFFFAOYSA-N
MW346.27 g/mol
LogP4.59
Rot. Bonds6

About N-[[2-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine

N-[[2-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine (PubChem CID 83138177) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is N-[[2-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine
PubChem CID83138177
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC NameN-[[2-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine
SMILESCc1cc(OCc2ccccc2CNC2CC2)ccc1Br
InChIInChI=1S/C18H20BrNO/c1-13-10-17(8-9-18(13)19)21-12-15-5-3-2-4-14(15)11-20-16-6-7-16/h2-5,8-10,16,20H,6-7,11-12H2,1H3
InChIKeyPTWXBBFZJAKATJ-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-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine
CID 83138179
N-[[2-(4-bromo-3-methylphenoxy)-3-pyridinyl]methyl]cyclopropanamine
CID 83134502
N-[[2-[(2-bromo-4-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine
CID 63498771
N-[[2-[(2,5-dimethylphenoxy)methyl]phenyl]methyl]cyclopropanamine
CID 62452512
N-[[2-[(2,4-dimethylphenoxy)methyl]phenyl]methyl]cyclopropanamine
CID 62453998
N-[[4-[(2-methylphenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 39366709
N-[[2-(4-bromo-3-methylphenoxy)-4-methylpyrimidin-5-yl]methyl]cyclopropanamine
CID 83187374
N-[6-(4-bromo-3-methylphenoxy)hexyl]cyclopropanamine
CID 83134751
N-[[4-(2-bromophenoxy)-2-methylphenyl]methyl]cyclopropanamine
CID 63552532
N-[[6-(4-bromo-3-methylphenoxy)-2-methyl-3-pyridinyl]methyl]cyclopropanamine
CID 83138147
N-[[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 43277669
N-[[6-(4-bromo-3-methylphenoxy)-2-pyridinyl]methyl]cyclopropanamine
CID 83134114

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine (CID 83138177) is N-[[2-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine is Cc1cc(OCc2ccccc2CNC2CC2)ccc1Br.
What is the InChIKey of N-[[2-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine?
The InChIKey is PTWXBBFZJAKATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-13-10-17(8-9-18(13)19)21-12-15-5-3-2-4-14(15)11-20-16-6-7-16/h2-5,8-10,16,20H,6-7,11-12H2,1H3.
What are the key properties of N-[[2-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine?
N-[[2-[(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-[[2-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 83138177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).