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

C17H19BrClNO — CID 63533629

IUPACN-[1-[3-bromo-4-(4-chlorophenoxy)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Oc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C17H19BrClNO/c1-3-10-20-12(2)13-4-9-17(16(18)11-13)21-15-7-5-14(19)6-8-15/h4-9,11-12,20H,3,10H2,1-2H3
InChIKeyZBSZFQZASQARKZ-UHFFFAOYSA-N
MW368.70 g/mol
LogP5.96
Rot. Bonds6

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

N-[1-[3-bromo-4-(4-chlorophenoxy)phenyl]ethyl]propan-1-amine (PubChem CID 63533629) has the molecular formula C17H19BrClNO and a molecular weight of 368.70 g/mol. Its IUPAC name is N-[1-[3-bromo-4-(4-chlorophenoxy)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[3-bromo-4-(4-chlorophenoxy)phenyl]ethyl]propan-1-amine
PubChem CID63533629
Molecular FormulaC17H19BrClNO
Molecular Weight368.70 g/mol
Exact Mass367.03
IUPAC NameN-[1-[3-bromo-4-(4-chlorophenoxy)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Oc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C17H19BrClNO/c1-3-10-20-12(2)13-4-9-17(16(18)11-13)21-15-7-5-14(19)6-8-15/h4-9,11-12,20H,3,10H2,1-2H3
InChIKeyZBSZFQZASQARKZ-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-bromo-4-[(5-chloro-3-pyridinyl)oxy]phenyl]ethyl]propan-1-amine
CID 64600607
N-[1-[3-chloro-4-(4-methylphenoxy)phenyl]ethyl]propan-1-amine
CID 63533466
N-[1-[3-fluoro-4-(4-iodophenoxy)phenyl]ethyl]propan-1-amine
CID 43285920
N-[1-[3-bromo-4-[(5-methyl-1H-pyrazol-3-yl)oxy]phenyl]ethyl]propan-1-amine
CID 81341285
N-[(3-bromo-4-methoxyphenyl)-(4-chlorophenyl)methyl]propan-1-amine
CID 43493876
1-[3-(2-bromo-4-chlorophenoxy)phenyl]-N-ethylethanamine
CID 79167858
1-[4-(2,4-dibromophenoxy)phenyl]-N-ethylethanamine
CID 64720013
N-[1-[3-bromo-4-(2-ethoxyethoxy)phenyl]ethyl]propan-1-amine
CID 55131505
N-[1-[3-(4-bromo-2-chlorophenoxy)phenyl]ethyl]propan-1-amine
CID 79166444
N-[1-(3-bromo-4-cyclohexyloxyphenyl)ethyl]propan-1-amine
CID 63533305
N-[1-[4-(2-fluorophenoxy)phenyl]ethyl]propan-1-amine
CID 43285398
N-[1-(3-bromo-4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 62912795

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-bromo-4-(4-chlorophenoxy)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[3-bromo-4-(4-chlorophenoxy)phenyl]ethyl]propan-1-amine (CID 63533629) is N-[1-[3-bromo-4-(4-chlorophenoxy)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[3-bromo-4-(4-chlorophenoxy)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[3-bromo-4-(4-chlorophenoxy)phenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(Oc2ccc(Cl)cc2)c(Br)c1.
What is the InChIKey of N-[1-[3-bromo-4-(4-chlorophenoxy)phenyl]ethyl]propan-1-amine?
The InChIKey is ZBSZFQZASQARKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClNO/c1-3-10-20-12(2)13-4-9-17(16(18)11-13)21-15-7-5-14(19)6-8-15/h4-9,11-12,20H,3,10H2,1-2H3.
What are the key properties of N-[1-[3-bromo-4-(4-chlorophenoxy)phenyl]ethyl]propan-1-amine?
N-[1-[3-bromo-4-(4-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-bromo-4-(4-chlorophenoxy)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 63533629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).