N-[1-[3-(4-bromo-2-chlorophenoxy)phenyl]ethyl]propan-1-amine

C17H19BrClNO — CID 79166444

IUPACN-[1-[3-(4-bromo-2-chlorophenoxy)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cccc(Oc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C17H19BrClNO/c1-3-9-20-12(2)13-5-4-6-15(10-13)21-17-8-7-14(18)11-16(17)19/h4-8,10-12,20H,3,9H2,1-2H3
InChIKeyIGAGHAFNBKLJOP-UHFFFAOYSA-N
MW368.70 g/mol
LogP5.96
Rot. Bonds6

About N-[1-[3-(4-bromo-2-chlorophenoxy)phenyl]ethyl]propan-1-amine

N-[1-[3-(4-bromo-2-chlorophenoxy)phenyl]ethyl]propan-1-amine (PubChem CID 79166444) has the molecular formula C17H19BrClNO and a molecular weight of 368.70 g/mol. Its IUPAC name is N-[1-[3-(4-bromo-2-chlorophenoxy)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[3-(4-bromo-2-chlorophenoxy)phenyl]ethyl]propan-1-amine
PubChem CID79166444
Molecular FormulaC17H19BrClNO
Molecular Weight368.70 g/mol
Exact Mass367.03
IUPAC NameN-[1-[3-(4-bromo-2-chlorophenoxy)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cccc(Oc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C17H19BrClNO/c1-3-9-20-12(2)13-5-4-6-15(10-13)21-17-8-7-14(18)11-16(17)19/h4-8,10-12,20H,3,9H2,1-2H3
InChIKeyIGAGHAFNBKLJOP-UHFFFAOYSA-N
XLogP5.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.70
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-[3-(5-bromo-2-methylphenoxy)phenyl]ethyl]propan-1-amine
CID 107284781
4-bromo-2-chloro-1-(3-propan-2-ylphenoxy)benzene
CID 162362054
1-[4-(4-bromo-2-chlorophenoxy)phenyl]-N-ethylethanamine
CID 43285711
1-[3-(4-bromo-2-fluorophenoxy)phenyl]-N-ethylethanamine
CID 79167955
N-[1-[3-(2-fluorophenoxy)phenyl]ethyl]propan-1-amine
CID 79167760
N-[1-[3-chloro-4-(4-methylphenoxy)phenyl]ethyl]propan-1-amine
CID 63533466
1-[3-(2-bromo-4-chlorophenoxy)phenyl]-N-ethylethanamine
CID 79167858
N-[1-(3-pyridin-3-yloxyphenyl)ethyl]propan-1-amine
CID 79168443
N-[1-[3-bromo-4-(4-chlorophenoxy)phenyl]ethyl]propan-1-amine
CID 63533629
N-[1-(4-bromo-2-phenoxyphenyl)ethyl]propan-1-amine
CID 82975716
N-[1-(3-bromophenyl)ethyl]butan-1-amine
CID 43192396
1-[3-(2,5-dichlorophenoxy)phenyl]-N-ethylethanamine
CID 79170877

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-bromo-2-chlorophenoxy)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[3-(4-bromo-2-chlorophenoxy)phenyl]ethyl]propan-1-amine (CID 79166444) is N-[1-[3-(4-bromo-2-chlorophenoxy)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[3-(4-bromo-2-chlorophenoxy)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[3-(4-bromo-2-chlorophenoxy)phenyl]ethyl]propan-1-amine is CCCNC(C)c1cccc(Oc2ccc(Br)cc2Cl)c1.
What is the InChIKey of N-[1-[3-(4-bromo-2-chlorophenoxy)phenyl]ethyl]propan-1-amine?
The InChIKey is IGAGHAFNBKLJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClNO/c1-3-9-20-12(2)13-5-4-6-15(10-13)21-17-8-7-14(18)11-16(17)19/h4-8,10-12,20H,3,9H2,1-2H3.
What are the key properties of N-[1-[3-(4-bromo-2-chlorophenoxy)phenyl]ethyl]propan-1-amine?
N-[1-[3-(4-bromo-2-chlorophenoxy)phenyl]ethyl]propan-1-amine has a molecular weight of 368.70 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-bromo-2-chlorophenoxy)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 79166444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).