3,5-bis[2-[bromo(ethyl)amino]ethyl]-4-ethoxyaniline

C16H27Br2N3O — CID 88781289

IUPAC3,5-bis[2-[bromo(ethyl)amino]ethyl]-4-ethoxyaniline
SMILESCCOc1c(CCN(Br)CC)cc(N)cc1CCN(Br)CC
InChIInChI=1S/C16H27Br2N3O/c1-4-20(17)9-7-13-11-15(19)12-14(16(13)22-6-3)8-10-21(18)5-2/h11-12H,4-10,19H2,1-3H3
InChIKeyXONOMEAQUOLVJC-UHFFFAOYSA-N
MW437.22 g/mol
LogP4.02
Rot. Bonds10

About 3,5-bis[2-[bromo(ethyl)amino]ethyl]-4-ethoxyaniline

3,5-bis[2-[bromo(ethyl)amino]ethyl]-4-ethoxyaniline (PubChem CID 88781289) has the molecular formula C16H27Br2N3O and a molecular weight of 437.22 g/mol. Its IUPAC name is 3,5-bis[2-[bromo(ethyl)amino]ethyl]-4-ethoxyaniline.

Molecular Properties

Compound Name3,5-bis[2-[bromo(ethyl)amino]ethyl]-4-ethoxyaniline
PubChem CID88781289
Molecular FormulaC16H27Br2N3O
Molecular Weight437.22 g/mol
Exact Mass435.05
IUPAC Name3,5-bis[2-[bromo(ethyl)amino]ethyl]-4-ethoxyaniline
SMILESCCOc1c(CCN(Br)CC)cc(N)cc1CCN(Br)CC
InChIInChI=1S/C16H27Br2N3O/c1-4-20(17)9-7-13-11-15(19)12-14(16(13)22-6-3)8-10-21(18)5-2/h11-12H,4-10,19H2,1-3H3
InChIKeyXONOMEAQUOLVJC-UHFFFAOYSA-N
XLogP4.02
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.22
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

3-(5-amino-2-ethoxy-3-methoxyphenyl)-N,N-diethylpropanamide
CID 82070904
3-(5-amino-2-ethoxy-3-methoxyphenyl)-N,N-bis(2-hydroxyethyl)propanamide
CID 82071574
3-(diethylaminomethyl)-4-ethoxyaniline
CID 12703368
4-ethoxy-3-methoxy-5-[3-(N-methylanilino)propyl]aniline
CID 82071732
3-chloro-4-ethoxy-5-(methoxymethyl)aniline
CID 13335751
3,5-diethoxyaniline
CID 22605063
3-chloro-4,5-diethoxyaniline
CID 13335752
3-[(5-amino-2-ethoxyphenyl)methyl-ethylamino]propanenitrile
CID 54988248
3-(5-amino-2,3-dimethoxyphenyl)-N-butyl-N-ethylpropanamide
CID 82071626
3-[[cyclopropylmethyl(ethyl)amino]methyl]-4-ethoxyaniline
CID 63955929
5-ethoxy-3-N-ethyl-3-N-methylbenzene-1,3-diamine
CID 80722151
3-(5-amino-2-ethoxy-3-methoxyphenyl)-1-(azepan-1-yl)propan-1-one
CID 82071287

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[2-[bromo(ethyl)amino]ethyl]-4-ethoxyaniline?
The IUPAC name of 3,5-bis[2-[bromo(ethyl)amino]ethyl]-4-ethoxyaniline (CID 88781289) is 3,5-bis[2-[bromo(ethyl)amino]ethyl]-4-ethoxyaniline.
What is the SMILES notation for 3,5-bis[2-[bromo(ethyl)amino]ethyl]-4-ethoxyaniline?
The canonical SMILES for 3,5-bis[2-[bromo(ethyl)amino]ethyl]-4-ethoxyaniline is CCOc1c(CCN(Br)CC)cc(N)cc1CCN(Br)CC.
What is the InChIKey of 3,5-bis[2-[bromo(ethyl)amino]ethyl]-4-ethoxyaniline?
The InChIKey is XONOMEAQUOLVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27Br2N3O/c1-4-20(17)9-7-13-11-15(19)12-14(16(13)22-6-3)8-10-21(18)5-2/h11-12H,4-10,19H2,1-3H3.
What are the key properties of 3,5-bis[2-[bromo(ethyl)amino]ethyl]-4-ethoxyaniline?
3,5-bis[2-[bromo(ethyl)amino]ethyl]-4-ethoxyaniline has a molecular weight of 437.22 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[2-[bromo(ethyl)amino]ethyl]-4-ethoxyaniline is sourced from PubChem (CID 88781289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).