4-bromo-N-(3-ethoxypropyl)-3,5-dimethylaniline

C13H20BrNO — CID 107573608

IUPAC4-bromo-N-(3-ethoxypropyl)-3,5-dimethylaniline
SMILESCCOCCCNc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C13H20BrNO/c1-4-16-7-5-6-15-12-8-10(2)13(14)11(3)9-12/h8-9,15H,4-7H2,1-3H3
InChIKeyKBFXTMPMMOAWNG-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.90
Rot. Bonds6

About 4-bromo-N-(3-ethoxypropyl)-3,5-dimethylaniline

4-bromo-N-(3-ethoxypropyl)-3,5-dimethylaniline (PubChem CID 107573608) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is 4-bromo-N-(3-ethoxypropyl)-3,5-dimethylaniline.

Molecular Properties

Compound Name4-bromo-N-(3-ethoxypropyl)-3,5-dimethylaniline
PubChem CID107573608
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name4-bromo-N-(3-ethoxypropyl)-3,5-dimethylaniline
SMILESCCOCCCNc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C13H20BrNO/c1-4-16-7-5-6-15-12-8-10(2)13(14)11(3)9-12/h8-9,15H,4-7H2,1-3H3
InChIKeyKBFXTMPMMOAWNG-UHFFFAOYSA-N
XLogP3.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea
CID 103579626
N-(3-ethoxypropyl)-4-fluoro-3-methylaniline
CID 65175339
4-bromo-3,5-dimethyl-N-nonylaniline
CID 107573583
N-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-3-ethoxypropan-1-amine
CID 107726662
4-bromo-N-(3-ethoxypropyl)aniline
CID 65176368
N-(3-ethoxypropyl)-4-methylaniline
CID 65176643
4-bromo-N-(3-ethoxypropyl)-3-fluoroaniline
CID 65437705
4-bromo-N-(2-ethoxyethyl)-3-methylaniline
CID 43387860
4-bromo-3,5-dimethyl-N-(2-propan-2-yloxyethyl)aniline
CID 107573538
4-bromo-3,5-dimethyl-N-(2-phenoxyethyl)aniline
CID 107573411
4-bromo-1-N-(3-ethoxypropyl)-5-fluorobenzene-1,2-diamine
CID 66110295
3-bromo-N-(2-ethoxyethyl)-4-methylaniline
CID 63334214

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-ethoxypropyl)-3,5-dimethylaniline?
The IUPAC name of 4-bromo-N-(3-ethoxypropyl)-3,5-dimethylaniline (CID 107573608) is 4-bromo-N-(3-ethoxypropyl)-3,5-dimethylaniline.
What is the SMILES notation for 4-bromo-N-(3-ethoxypropyl)-3,5-dimethylaniline?
The canonical SMILES for 4-bromo-N-(3-ethoxypropyl)-3,5-dimethylaniline is CCOCCCNc1cc(C)c(Br)c(C)c1.
What is the InChIKey of 4-bromo-N-(3-ethoxypropyl)-3,5-dimethylaniline?
The InChIKey is KBFXTMPMMOAWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-4-16-7-5-6-15-12-8-10(2)13(14)11(3)9-12/h8-9,15H,4-7H2,1-3H3.
What are the key properties of 4-bromo-N-(3-ethoxypropyl)-3,5-dimethylaniline?
4-bromo-N-(3-ethoxypropyl)-3,5-dimethylaniline has a molecular weight of 286.21 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-ethoxypropyl)-3,5-dimethylaniline is sourced from PubChem (CID 107573608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).