N-[[4-(4-bromophenoxy)-3-chlorophenyl]methyl]cyclopropanamine

C16H15BrClNO — CID 81155198

IUPACN-[[4-(4-bromophenoxy)-3-chlorophenyl]methyl]cyclopropanamine
SMILESClc1cc(CNC2CC2)ccc1Oc1ccc(Br)cc1
InChIInChI=1S/C16H15BrClNO/c17-12-2-6-14(7-3-12)20-16-8-1-11(9-15(16)18)10-19-13-4-5-13/h1-3,6-9,13,19H,4-5,10H2
InChIKeyRRPJOGFPQCAEQG-UHFFFAOYSA-N
MW352.66 g/mol
LogP5.15
Rot. Bonds5

About N-[[4-(4-bromophenoxy)-3-chlorophenyl]methyl]cyclopropanamine

N-[[4-(4-bromophenoxy)-3-chlorophenyl]methyl]cyclopropanamine (PubChem CID 81155198) has the molecular formula C16H15BrClNO and a molecular weight of 352.66 g/mol. Its IUPAC name is N-[[4-(4-bromophenoxy)-3-chlorophenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-(4-bromophenoxy)-3-chlorophenyl]methyl]cyclopropanamine
PubChem CID81155198
Molecular FormulaC16H15BrClNO
Molecular Weight352.66 g/mol
Exact Mass351.00
IUPAC NameN-[[4-(4-bromophenoxy)-3-chlorophenyl]methyl]cyclopropanamine
SMILESClc1cc(CNC2CC2)ccc1Oc1ccc(Br)cc1
InChIInChI=1S/C16H15BrClNO/c17-12-2-6-14(7-3-12)20-16-8-1-11(9-15(16)18)10-19-13-4-5-13/h1-3,6-9,13,19H,4-5,10H2
InChIKeyRRPJOGFPQCAEQG-UHFFFAOYSA-N
XLogP5.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.66
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-chloro-4-(3,4-dichlorophenoxy)phenyl]methyl]cyclopropanamine
CID 81151000
N-[[3-chloro-4-(3-chloro-4-fluorophenoxy)phenyl]methyl]cyclopropanamine
CID 81151397
N-[[4-(4-bromophenoxy)phenyl]methyl]cyclopropanamine
CID 43282937
N-[[4-(4-bromo-2-chlorophenoxy)-3-methylphenyl]methyl]cyclopropanamine
CID 63553129
N-[[3-(2,4-dichlorophenoxy)phenyl]methyl]cyclopropanamine
CID 63941329
N-[[3-chloro-4-(2-fluoro-5-methylphenoxy)phenyl]methyl]cyclopropanamine
CID 81151281
N-[[3-fluoro-4-(4-fluorophenoxy)phenyl]methyl]cyclopropanamine
CID 43283164
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 63499588
N-[[4-bromo-2-(2,4-dichlorophenoxy)phenyl]methyl]cyclopropanamine
CID 43283271
N-[[4-bromo-2-(4-chloro-3-methylphenoxy)phenyl]methyl]cyclopropanamine
CID 43282343
N-[[4-(4-bromophenoxy)-6-methyl-3-pyridinyl]methyl]cyclopropanamine
CID 81250499
N-[[4-methyl-3-(4-methylphenoxy)phenyl]methyl]cyclopropanamine
CID 105406496

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromophenoxy)-3-chlorophenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-(4-bromophenoxy)-3-chlorophenyl]methyl]cyclopropanamine (CID 81155198) is N-[[4-(4-bromophenoxy)-3-chlorophenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-(4-bromophenoxy)-3-chlorophenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-(4-bromophenoxy)-3-chlorophenyl]methyl]cyclopropanamine is Clc1cc(CNC2CC2)ccc1Oc1ccc(Br)cc1.
What is the InChIKey of N-[[4-(4-bromophenoxy)-3-chlorophenyl]methyl]cyclopropanamine?
The InChIKey is RRPJOGFPQCAEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO/c17-12-2-6-14(7-3-12)20-16-8-1-11(9-15(16)18)10-19-13-4-5-13/h1-3,6-9,13,19H,4-5,10H2.
What are the key properties of N-[[4-(4-bromophenoxy)-3-chlorophenyl]methyl]cyclopropanamine?
N-[[4-(4-bromophenoxy)-3-chlorophenyl]methyl]cyclopropanamine has a molecular weight of 352.66 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-bromophenoxy)-3-chlorophenyl]methyl]cyclopropanamine is sourced from PubChem (CID 81155198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).