N-[[4-(4-bromo-2-chlorophenoxy)-3-methylphenyl]methyl]cyclopropanamine

C17H17BrClNO — CID 63553129

IUPACN-[[4-(4-bromo-2-chlorophenoxy)-3-methylphenyl]methyl]cyclopropanamine
SMILESCc1cc(CNC2CC2)ccc1Oc1ccc(Br)cc1Cl
InChIInChI=1S/C17H17BrClNO/c1-11-8-12(10-20-14-4-5-14)2-6-16(11)21-17-7-3-13(18)9-15(17)19/h2-3,6-9,14,20H,4-5,10H2,1H3
InChIKeySMFUOVDTHQDHBG-UHFFFAOYSA-N
MW366.69 g/mol
LogP5.46
Rot. Bonds5

About N-[[4-(4-bromo-2-chlorophenoxy)-3-methylphenyl]methyl]cyclopropanamine

N-[[4-(4-bromo-2-chlorophenoxy)-3-methylphenyl]methyl]cyclopropanamine (PubChem CID 63553129) has the molecular formula C17H17BrClNO and a molecular weight of 366.69 g/mol. Its IUPAC name is N-[[4-(4-bromo-2-chlorophenoxy)-3-methylphenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-(4-bromo-2-chlorophenoxy)-3-methylphenyl]methyl]cyclopropanamine
PubChem CID63553129
Molecular FormulaC17H17BrClNO
Molecular Weight366.69 g/mol
Exact Mass365.02
IUPAC NameN-[[4-(4-bromo-2-chlorophenoxy)-3-methylphenyl]methyl]cyclopropanamine
SMILESCc1cc(CNC2CC2)ccc1Oc1ccc(Br)cc1Cl
InChIInChI=1S/C17H17BrClNO/c1-11-8-12(10-20-14-4-5-14)2-6-16(11)21-17-7-3-13(18)9-15(17)19/h2-3,6-9,14,20H,4-5,10H2,1H3
InChIKeySMFUOVDTHQDHBG-UHFFFAOYSA-N
XLogP5.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.69
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-(2-chloro-5-methylphenoxy)-3-methylphenyl]methyl]cyclopropanamine
CID 63550539
N-[[4-(4-bromophenoxy)-3-chlorophenyl]methyl]cyclopropanamine
CID 81155198
N-[[2-(4-bromo-2-methylphenoxy)-6-chlorophenyl]methyl]cyclopropanamine
CID 63552228
[4-(4-bromo-2-chlorophenoxy)-3-methylphenyl]methanol
CID 63540802
N-[[3-chloro-4-(2-fluoro-5-methylphenoxy)phenyl]methyl]cyclopropanamine
CID 81151281
N-[[4-bromo-2-(2,4-dichlorophenoxy)phenyl]methyl]cyclopropanamine
CID 43283271
N-[[4-(4-bromo-2-methylphenoxy)-2-methylphenyl]methyl]cyclopropanamine
CID 63552049
N-[[4-(2-ethylphenoxy)-3-methylphenyl]methyl]cyclopropanamine
CID 63550904
N-[[5-(4-bromo-2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]cyclopropanamine
CID 43283559
N-[[4-bromo-2-(4-chloro-3-methylphenoxy)phenyl]methyl]cyclopropanamine
CID 43282343
N-[[3-chloro-4-(3,4-dichlorophenoxy)phenyl]methyl]cyclopropanamine
CID 81151000
N-[[3-(2,5-dichlorophenoxy)-4-methylphenyl]methyl]cyclopropanamine
CID 105406574

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromo-2-chlorophenoxy)-3-methylphenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-(4-bromo-2-chlorophenoxy)-3-methylphenyl]methyl]cyclopropanamine (CID 63553129) is N-[[4-(4-bromo-2-chlorophenoxy)-3-methylphenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-(4-bromo-2-chlorophenoxy)-3-methylphenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-(4-bromo-2-chlorophenoxy)-3-methylphenyl]methyl]cyclopropanamine is Cc1cc(CNC2CC2)ccc1Oc1ccc(Br)cc1Cl.
What is the InChIKey of N-[[4-(4-bromo-2-chlorophenoxy)-3-methylphenyl]methyl]cyclopropanamine?
The InChIKey is SMFUOVDTHQDHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO/c1-11-8-12(10-20-14-4-5-14)2-6-16(11)21-17-7-3-13(18)9-15(17)19/h2-3,6-9,14,20H,4-5,10H2,1H3.
What are the key properties of N-[[4-(4-bromo-2-chlorophenoxy)-3-methylphenyl]methyl]cyclopropanamine?
N-[[4-(4-bromo-2-chlorophenoxy)-3-methylphenyl]methyl]cyclopropanamine has a molecular weight of 366.69 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-bromo-2-chlorophenoxy)-3-methylphenyl]methyl]cyclopropanamine is sourced from PubChem (CID 63553129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).