3-bromo-4-[(3-butan-2-yl-2,3-dihydro-1H-indol-5-yl)oxy]aniline

C18H21BrN2O — CID 142086357

IUPAC3-bromo-4-[(3-butan-2-yl-2,3-dihydro-1H-indol-5-yl)oxy]aniline
SMILESCCC(C)C1CNc2ccc(Oc3ccc(N)cc3Br)cc21
InChIInChI=1S/C18H21BrN2O/c1-3-11(2)15-10-21-17-6-5-13(9-14(15)17)22-18-7-4-12(20)8-16(18)19/h4-9,11,15,21H,3,10,20H2,1-2H3
InChIKeyLSWKJATWKDSGOD-UHFFFAOYSA-N
MW361.28 g/mol
LogP5.38
Rot. Bonds4

About 3-bromo-4-[(3-butan-2-yl-2,3-dihydro-1H-indol-5-yl)oxy]aniline

3-bromo-4-[(3-butan-2-yl-2,3-dihydro-1H-indol-5-yl)oxy]aniline (PubChem CID 142086357) has the molecular formula C18H21BrN2O and a molecular weight of 361.28 g/mol. Its IUPAC name is 3-bromo-4-[(3-butan-2-yl-2,3-dihydro-1H-indol-5-yl)oxy]aniline.

Molecular Properties

Compound Name3-bromo-4-[(3-butan-2-yl-2,3-dihydro-1H-indol-5-yl)oxy]aniline
PubChem CID142086357
Molecular FormulaC18H21BrN2O
Molecular Weight361.28 g/mol
Exact Mass360.08
IUPAC Name3-bromo-4-[(3-butan-2-yl-2,3-dihydro-1H-indol-5-yl)oxy]aniline
SMILESCCC(C)C1CNc2ccc(Oc3ccc(N)cc3Br)cc21
InChIInChI=1S/C18H21BrN2O/c1-3-11(2)15-10-21-17-6-5-13(9-14(15)17)22-18-7-4-12(20)8-16(18)19/h4-9,11,15,21H,3,10,20H2,1-2H3
InChIKeyLSWKJATWKDSGOD-UHFFFAOYSA-N
XLogP5.38
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.28
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-butan-2-yl-5-(trifluoromethyl)-2,3-dihydro-1H-indole
CID 106986061
3-bromo-4-(3-fluoro-4-methylphenoxy)aniline
CID 107168516
4-(2-bromo-4-ethoxyphenoxy)aniline
CID 22688226
5-methyl-3-octan-2-yl-2,3-dihydro-1H-indole
CID 106820144
3-bromo-4-(5-bromo-2-methylphenoxy)aniline
CID 107283299
3-bromo-4-[(5-methyl-1H-pyrazol-3-yl)oxy]aniline
CID 81342669
1-(5-ethoxy-2,3-dihydro-1H-indol-3-yl)propan-2-amine
CID 82277205
4-(2,4-dibromophenoxy)benzene-1,2-diamine
CID 106748492
3-(2-bromo-4-methylphenoxy)-5-ethoxyaniline
CID 80748837
(1S)-1-[3-bromo-4-(4-ethoxyphenoxy)phenyl]ethanamine
CID 78937841
4-[3-(2,4-diaminophenoxy)-4-methylphenoxy]benzene-1,3-diamine
CID 141165190
4-(2-bromo-4-methoxyphenoxy)-3-iodoaniline
CID 113443529

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-butan-2-yl-2,3-dihydro-1H-indol-5-yl)oxy]aniline?
The IUPAC name of 3-bromo-4-[(3-butan-2-yl-2,3-dihydro-1H-indol-5-yl)oxy]aniline (CID 142086357) is 3-bromo-4-[(3-butan-2-yl-2,3-dihydro-1H-indol-5-yl)oxy]aniline.
What is the SMILES notation for 3-bromo-4-[(3-butan-2-yl-2,3-dihydro-1H-indol-5-yl)oxy]aniline?
The canonical SMILES for 3-bromo-4-[(3-butan-2-yl-2,3-dihydro-1H-indol-5-yl)oxy]aniline is CCC(C)C1CNc2ccc(Oc3ccc(N)cc3Br)cc21.
What is the InChIKey of 3-bromo-4-[(3-butan-2-yl-2,3-dihydro-1H-indol-5-yl)oxy]aniline?
The InChIKey is LSWKJATWKDSGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O/c1-3-11(2)15-10-21-17-6-5-13(9-14(15)17)22-18-7-4-12(20)8-16(18)19/h4-9,11,15,21H,3,10,20H2,1-2H3.
What are the key properties of 3-bromo-4-[(3-butan-2-yl-2,3-dihydro-1H-indol-5-yl)oxy]aniline?
3-bromo-4-[(3-butan-2-yl-2,3-dihydro-1H-indol-5-yl)oxy]aniline has a molecular weight of 361.28 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-butan-2-yl-2,3-dihydro-1H-indol-5-yl)oxy]aniline is sourced from PubChem (CID 142086357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).