N-[1-(4-bromo-2-chlorophenyl)ethyl]-3-(2-methoxyethoxy)propan-1-amine

C14H21BrClNO2 — CID 82773319

IUPACN-[1-(4-bromo-2-chlorophenyl)ethyl]-3-(2-methoxyethoxy)propan-1-amine
SMILESCOCCOCCCNC(C)c1ccc(Br)cc1Cl
InChIInChI=1S/C14H21BrClNO2/c1-11(13-5-4-12(15)10-14(13)16)17-6-3-7-19-9-8-18-2/h4-5,10-11,17H,3,6-9H2,1-2H3
InChIKeyBXOMKELPPCIBNP-UHFFFAOYSA-N
MW350.68 g/mol
LogP3.81
Rot. Bonds9

About N-[1-(4-bromo-2-chlorophenyl)ethyl]-3-(2-methoxyethoxy)propan-1-amine

N-[1-(4-bromo-2-chlorophenyl)ethyl]-3-(2-methoxyethoxy)propan-1-amine (PubChem CID 82773319) has the molecular formula C14H21BrClNO2 and a molecular weight of 350.68 g/mol. Its IUPAC name is N-[1-(4-bromo-2-chlorophenyl)ethyl]-3-(2-methoxyethoxy)propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromo-2-chlorophenyl)ethyl]-3-(2-methoxyethoxy)propan-1-amine
PubChem CID82773319
Molecular FormulaC14H21BrClNO2
Molecular Weight350.68 g/mol
Exact Mass349.04
IUPAC NameN-[1-(4-bromo-2-chlorophenyl)ethyl]-3-(2-methoxyethoxy)propan-1-amine
SMILESCOCCOCCCNC(C)c1ccc(Br)cc1Cl
InChIInChI=1S/C14H21BrClNO2/c1-11(13-5-4-12(15)10-14(13)16)17-6-3-7-19-9-8-18-2/h4-5,10-11,17H,3,6-9H2,1-2H3
InChIKeyBXOMKELPPCIBNP-UHFFFAOYSA-N
XLogP3.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.68
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-bromo-2-chlorophenyl)ethyl]-7-methyloctan-1-amine
CID 82773597
N-[1-(4-bromo-2-chlorophenyl)ethyl]-4,4,4-trifluorobutan-1-amine
CID 82774647
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-(2-methoxyethoxy)propan-1-amine
CID 28721510
1-(4-bromo-2-chlorophenyl)-N-(2-methylsulfonylethyl)ethanamine
CID 82773613
N-[2-[1-(4-bromo-2-chlorophenyl)ethylamino]ethyl]methanesulfonamide
CID 82773914
1-(4-bromo-2-chlorophenyl)-N-(cyclohexylmethyl)ethanamine
CID 82773811
1-(4-bromo-2-chlorophenyl)-N-(2-pyridin-4-ylethyl)ethanamine
CID 82773330
2-[1-[4-(2-methoxyethoxy)butylamino]ethyl]-5-methylphenol
CID 104582144
3-[1-(4-bromo-2-chlorophenyl)ethylamino]-N-cyclopropylpropanamide
CID 82773843
N-[1-(4-bromo-2-chlorophenyl)ethyl]-3-morpholin-4-ylpropan-1-amine
CID 82773805
N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-4-(2-methoxyethoxy)butan-1-amine
CID 115715357
3-(2-methoxyethoxy)-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine
CID 28720895

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-2-chlorophenyl)ethyl]-3-(2-methoxyethoxy)propan-1-amine?
The IUPAC name of N-[1-(4-bromo-2-chlorophenyl)ethyl]-3-(2-methoxyethoxy)propan-1-amine (CID 82773319) is N-[1-(4-bromo-2-chlorophenyl)ethyl]-3-(2-methoxyethoxy)propan-1-amine.
What is the SMILES notation for N-[1-(4-bromo-2-chlorophenyl)ethyl]-3-(2-methoxyethoxy)propan-1-amine?
The canonical SMILES for N-[1-(4-bromo-2-chlorophenyl)ethyl]-3-(2-methoxyethoxy)propan-1-amine is COCCOCCCNC(C)c1ccc(Br)cc1Cl.
What is the InChIKey of N-[1-(4-bromo-2-chlorophenyl)ethyl]-3-(2-methoxyethoxy)propan-1-amine?
The InChIKey is BXOMKELPPCIBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrClNO2/c1-11(13-5-4-12(15)10-14(13)16)17-6-3-7-19-9-8-18-2/h4-5,10-11,17H,3,6-9H2,1-2H3.
What are the key properties of N-[1-(4-bromo-2-chlorophenyl)ethyl]-3-(2-methoxyethoxy)propan-1-amine?
N-[1-(4-bromo-2-chlorophenyl)ethyl]-3-(2-methoxyethoxy)propan-1-amine has a molecular weight of 350.68 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-2-chlorophenyl)ethyl]-3-(2-methoxyethoxy)propan-1-amine is sourced from PubChem (CID 82773319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).