1-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-ethylpropan-1-amine

C14H22BrNO2 — CID 104658275

IUPAC1-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-ethylpropan-1-amine
SMILESCCNC(CC)c1ccc(OCCOC)c(Br)c1
InChIInChI=1S/C14H22BrNO2/c1-4-13(16-5-2)11-6-7-14(12(15)10-11)18-9-8-17-3/h6-7,10,13,16H,4-5,8-9H2,1-3H3
InChIKeyRRINCTYUUVPMBL-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.53
Rot. Bonds8

About 1-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-ethylpropan-1-amine

1-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-ethylpropan-1-amine (PubChem CID 104658275) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 1-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-ethylpropan-1-amine.

Molecular Properties

Compound Name1-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-ethylpropan-1-amine
PubChem CID104658275
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name1-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-ethylpropan-1-amine
SMILESCCNC(CC)c1ccc(OCCOC)c(Br)c1
InChIInChI=1S/C14H22BrNO2/c1-4-13(16-5-2)11-6-7-14(12(15)10-11)18-9-8-17-3/h6-7,10,13,16H,4-5,8-9H2,1-3H3
InChIKeyRRINCTYUUVPMBL-UHFFFAOYSA-N
XLogP3.53
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.53
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

(1S)-1-[3-bromo-4-(2-methoxyethoxy)phenyl]propan-1-ol
CID 104663507
1-(3-bromo-4-methoxyphenyl)-N-ethyl-4-methoxybutan-1-amine
CID 105054751
N-[[3-bromo-4-(2-methoxyethoxy)phenyl]-thiophen-2-ylmethyl]ethanamine
CID 104658274
1-[3-bromo-4-(2-methoxyethoxy)phenyl]ethanamine
CID 62911727
1-[3-bromo-4-(2-methoxyethoxy)phenyl]-2-cyclopentyl-N-methylethanamine
CID 104658264
1-(3,4-dimethoxyphenyl)-N-ethylpropan-1-amine
CID 43200497
2-bromo-4-(1-bromo-2,2-difluoroethyl)-1-(2-methoxyethoxy)benzene
CID 103514667
2-bromo-4-(1-bromopentyl)-1-(2-methoxyethoxy)benzene
CID 104662326
[3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylphenyl)methanol
CID 104661341
1-(3-bromo-4-octoxyphenyl)-N-ethylethanamine
CID 63533481
1-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)propan-1-amine
CID 43200660
N-ethyl-1-(3-fluoro-4-methoxyphenyl)propan-1-amine
CID 43493752

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-ethylpropan-1-amine?
The IUPAC name of 1-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-ethylpropan-1-amine (CID 104658275) is 1-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-ethylpropan-1-amine.
What is the SMILES notation for 1-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-ethylpropan-1-amine?
The canonical SMILES for 1-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-ethylpropan-1-amine is CCNC(CC)c1ccc(OCCOC)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-ethylpropan-1-amine?
The InChIKey is RRINCTYUUVPMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-4-13(16-5-2)11-6-7-14(12(15)10-11)18-9-8-17-3/h6-7,10,13,16H,4-5,8-9H2,1-3H3.
What are the key properties of 1-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-ethylpropan-1-amine?
1-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-ethylpropan-1-amine has a molecular weight of 316.24 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-ethylpropan-1-amine is sourced from PubChem (CID 104658275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).