2-bromo-N-(3-ethoxypropyl)-5-methylaniline

C12H18BrNO — CID 82757543

IUPAC2-bromo-N-(3-ethoxypropyl)-5-methylaniline
SMILESCCOCCCNc1cc(C)ccc1Br
InChIInChI=1S/C12H18BrNO/c1-3-15-8-4-7-14-12-9-10(2)5-6-11(12)13/h5-6,9,14H,3-4,7-8H2,1-2H3
InChIKeySEDGFNBIXZEQFV-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.60
Rot. Bonds6

About 2-bromo-N-(3-ethoxypropyl)-5-methylaniline

2-bromo-N-(3-ethoxypropyl)-5-methylaniline (PubChem CID 82757543) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 2-bromo-N-(3-ethoxypropyl)-5-methylaniline.

Molecular Properties

Compound Name2-bromo-N-(3-ethoxypropyl)-5-methylaniline
PubChem CID82757543
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name2-bromo-N-(3-ethoxypropyl)-5-methylaniline
SMILESCCOCCCNc1cc(C)ccc1Br
InChIInChI=1S/C12H18BrNO/c1-3-15-8-4-7-14-12-9-10(2)5-6-11(12)13/h5-6,9,14H,3-4,7-8H2,1-2H3
InChIKeySEDGFNBIXZEQFV-UHFFFAOYSA-N
XLogP3.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.60
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-(2-bromo-5-methylphenyl)-3-(3-ethoxypropyl)thiourea
CID 116509706
2-bromo-N-(2-methoxyethyl)-5-methylaniline
CID 82757107
N-(2-ethoxyethyl)-2,5-dimethylaniline
CID 43387810
2-bromo-5-methyl-N-(3-methylsulfanylpropyl)aniline
CID 82761327
N-(3-ethoxypropyl)-4-methylaniline
CID 65176643
4-bromo-N-(3-ethoxypropyl)-3-fluoroaniline
CID 65437705
4-bromo-1-N-(3-ethoxypropyl)-5-fluorobenzene-1,2-diamine
CID 66110295
4-bromo-N-(3-ethoxypropyl)-3,5-dimethylaniline
CID 107573608
4-bromo-N-(3-ethoxypropyl)aniline
CID 65176368
4-bromo-2-(3-ethoxypropylamino)benzonitrile
CID 114901360
2-ethoxy-N-(3-methoxypropyl)-5-methylaniline
CID 83961689
N-(3-ethoxypropyl)-5-methylpyridin-2-amine
CID 29271693

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-ethoxypropyl)-5-methylaniline?
The IUPAC name of 2-bromo-N-(3-ethoxypropyl)-5-methylaniline (CID 82757543) is 2-bromo-N-(3-ethoxypropyl)-5-methylaniline.
What is the SMILES notation for 2-bromo-N-(3-ethoxypropyl)-5-methylaniline?
The canonical SMILES for 2-bromo-N-(3-ethoxypropyl)-5-methylaniline is CCOCCCNc1cc(C)ccc1Br.
What is the InChIKey of 2-bromo-N-(3-ethoxypropyl)-5-methylaniline?
The InChIKey is SEDGFNBIXZEQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-3-15-8-4-7-14-12-9-10(2)5-6-11(12)13/h5-6,9,14H,3-4,7-8H2,1-2H3.
What are the key properties of 2-bromo-N-(3-ethoxypropyl)-5-methylaniline?
2-bromo-N-(3-ethoxypropyl)-5-methylaniline has a molecular weight of 272.19 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-ethoxypropyl)-5-methylaniline is sourced from PubChem (CID 82757543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).