N-[1-[3-bromo-4-[(5-chloro-3-pyridinyl)oxy]phenyl]ethyl]propan-1-amine

C16H18BrClN2O — CID 64600607

IUPACN-[1-[3-bromo-4-[(5-chloro-3-pyridinyl)oxy]phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Oc2cncc(Cl)c2)c(Br)c1
InChIInChI=1S/C16H18BrClN2O/c1-3-6-20-11(2)12-4-5-16(15(17)7-12)21-14-8-13(18)9-19-10-14/h4-5,7-11,20H,3,6H2,1-2H3
InChIKeyHCEMRABUZYHLNR-UHFFFAOYSA-N
MW369.69 g/mol
LogP5.35
Rot. Bonds6

About N-[1-[3-bromo-4-[(5-chloro-3-pyridinyl)oxy]phenyl]ethyl]propan-1-amine

N-[1-[3-bromo-4-[(5-chloro-3-pyridinyl)oxy]phenyl]ethyl]propan-1-amine (PubChem CID 64600607) has the molecular formula C16H18BrClN2O and a molecular weight of 369.69 g/mol. Its IUPAC name is N-[1-[3-bromo-4-[(5-chloro-3-pyridinyl)oxy]phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[3-bromo-4-[(5-chloro-3-pyridinyl)oxy]phenyl]ethyl]propan-1-amine
PubChem CID64600607
Molecular FormulaC16H18BrClN2O
Molecular Weight369.69 g/mol
Exact Mass368.03
IUPAC NameN-[1-[3-bromo-4-[(5-chloro-3-pyridinyl)oxy]phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Oc2cncc(Cl)c2)c(Br)c1
InChIInChI=1S/C16H18BrClN2O/c1-3-6-20-11(2)12-4-5-16(15(17)7-12)21-14-8-13(18)9-19-10-14/h4-5,7-11,20H,3,6H2,1-2H3
InChIKeyHCEMRABUZYHLNR-UHFFFAOYSA-N
XLogP5.35
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.69
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[3-bromo-4-(4-chlorophenoxy)phenyl]ethyl]propan-1-amine
CID 63533629
1-[3-chloro-4-[(5-chloro-3-pyridinyl)oxy]phenyl]-N-ethylethanamine
CID 64600992
N-[1-[3-bromo-4-[(5-methyl-1H-pyrazol-3-yl)oxy]phenyl]ethyl]propan-1-amine
CID 81341285
N-[1-(3-bromo-4-cyclohexyloxyphenyl)ethyl]propan-1-amine
CID 63533305
[3-bromo-4-[(5-chloro-3-pyridinyl)oxy]phenyl]methanamine
CID 82797816
N-[1-[3-chloro-4-(4-methylphenoxy)phenyl]ethyl]propan-1-amine
CID 63533466
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
1-[3-(2-bromo-4-chlorophenoxy)phenyl]-N-ethylethanamine
CID 79167858
N-[1-(3-bromo-4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 62912795
N-[(3-bromo-4-methoxyphenyl)-(4-chlorophenyl)methyl]propan-1-amine
CID 43493876
N-[[4-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]methyl]propan-1-amine
CID 81250184

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-bromo-4-[(5-chloro-3-pyridinyl)oxy]phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[3-bromo-4-[(5-chloro-3-pyridinyl)oxy]phenyl]ethyl]propan-1-amine (CID 64600607) is N-[1-[3-bromo-4-[(5-chloro-3-pyridinyl)oxy]phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[3-bromo-4-[(5-chloro-3-pyridinyl)oxy]phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[3-bromo-4-[(5-chloro-3-pyridinyl)oxy]phenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(Oc2cncc(Cl)c2)c(Br)c1.
What is the InChIKey of N-[1-[3-bromo-4-[(5-chloro-3-pyridinyl)oxy]phenyl]ethyl]propan-1-amine?
The InChIKey is HCEMRABUZYHLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClN2O/c1-3-6-20-11(2)12-4-5-16(15(17)7-12)21-14-8-13(18)9-19-10-14/h4-5,7-11,20H,3,6H2,1-2H3.
What are the key properties of N-[1-[3-bromo-4-[(5-chloro-3-pyridinyl)oxy]phenyl]ethyl]propan-1-amine?
N-[1-[3-bromo-4-[(5-chloro-3-pyridinyl)oxy]phenyl]ethyl]propan-1-amine has a molecular weight of 369.69 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-bromo-4-[(5-chloro-3-pyridinyl)oxy]phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 64600607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).