3-bromo-N-[2-(3-methoxypropoxy)ethyl]aniline

C12H18BrNO2 — CID 62566662

IUPAC3-bromo-N-[2-(3-methoxypropoxy)ethyl]aniline
SMILESCOCCCOCCNc1cccc(Br)c1
InChIInChI=1S/C12H18BrNO2/c1-15-7-3-8-16-9-6-14-12-5-2-4-11(13)10-12/h2,4-5,10,14H,3,6-9H2,1H3
InChIKeyPLUKWSRREVCXRH-UHFFFAOYSA-N
MW288.18 g/mol
LogP2.91
Rot. Bonds8

About 3-bromo-N-[2-(3-methoxypropoxy)ethyl]aniline

3-bromo-N-[2-(3-methoxypropoxy)ethyl]aniline (PubChem CID 62566662) has the molecular formula C12H18BrNO2 and a molecular weight of 288.18 g/mol. Its IUPAC name is 3-bromo-N-[2-(3-methoxypropoxy)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[2-(3-methoxypropoxy)ethyl]aniline
PubChem CID62566662
Molecular FormulaC12H18BrNO2
Molecular Weight288.18 g/mol
Exact Mass287.05
IUPAC Name3-bromo-N-[2-(3-methoxypropoxy)ethyl]aniline
SMILESCOCCCOCCNc1cccc(Br)c1
InChIInChI=1S/C12H18BrNO2/c1-15-7-3-8-16-9-6-14-12-5-2-4-11(13)10-12/h2,4-5,10,14H,3,6-9H2,1H3
InChIKeyPLUKWSRREVCXRH-UHFFFAOYSA-N
XLogP2.91
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.18
LogP ≤ 52.91
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-[2-(3-methoxypropoxy)ethyl]-3-(trifluoromethyl)aniline
CID 103178330
1-N-[2-(3-methoxypropoxy)ethyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 103179316
N-[(3-bromophenyl)methyl]-2-(3-methoxypropoxy)ethanamine
CID 103178728
5-bromo-2-fluoro-N-[2-(3-methoxypropoxy)ethyl]aniline
CID 103178584
5-bromo-N-[2-(3-methoxypropoxy)ethyl]-2-methylaniline
CID 103178607
3,4-difluoro-N-[2-(3-methoxypropoxy)ethyl]aniline
CID 103178421
1-(3-bromophenyl)-N-[2-(3-methoxypropoxy)ethyl]ethanamine
CID 103178663
3-bromo-N-[2-(4,4-dimethylcyclohexyl)oxyethyl]aniline
CID 114342544
3-chloro-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]aniline
CID 104561477
3-[2-(2-methoxyethoxy)ethylamino]phenol
CID 3022408
1-bromo-3-[2-(3-methoxypropoxy)ethoxymethyl]benzene
CID 103179398
3-bromo-N-[2-(2-methoxyphenoxy)ethyl]aniline
CID 55093133

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(3-methoxypropoxy)ethyl]aniline?
The IUPAC name of 3-bromo-N-[2-(3-methoxypropoxy)ethyl]aniline (CID 62566662) is 3-bromo-N-[2-(3-methoxypropoxy)ethyl]aniline.
What is the SMILES notation for 3-bromo-N-[2-(3-methoxypropoxy)ethyl]aniline?
The canonical SMILES for 3-bromo-N-[2-(3-methoxypropoxy)ethyl]aniline is COCCCOCCNc1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-(3-methoxypropoxy)ethyl]aniline?
The InChIKey is PLUKWSRREVCXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-15-7-3-8-16-9-6-14-12-5-2-4-11(13)10-12/h2,4-5,10,14H,3,6-9H2,1H3.
What are the key properties of 3-bromo-N-[2-(3-methoxypropoxy)ethyl]aniline?
3-bromo-N-[2-(3-methoxypropoxy)ethyl]aniline has a molecular weight of 288.18 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(3-methoxypropoxy)ethyl]aniline is sourced from PubChem (CID 62566662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).