5-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethoxy)aniline

C16H16BrNO2 — CID 104768072

IUPAC5-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethoxy)aniline
SMILESNc1cc(Br)ccc1OCC1CCOc2ccccc21
InChIInChI=1S/C16H16BrNO2/c17-12-5-6-16(14(18)9-12)20-10-11-7-8-19-15-4-2-1-3-13(11)15/h1-6,9,11H,7-8,10,18H2
InChIKeyBGWBQKORBJOLRE-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.98
Rot. Bonds3

About 5-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethoxy)aniline

5-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethoxy)aniline (PubChem CID 104768072) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 5-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethoxy)aniline.

Molecular Properties

Compound Name5-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethoxy)aniline
PubChem CID104768072
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name5-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethoxy)aniline
SMILESNc1cc(Br)ccc1OCC1CCOc2ccccc21
InChIInChI=1S/C16H16BrNO2/c17-12-5-6-16(14(18)9-12)20-10-11-7-8-19-15-4-2-1-3-13(11)15/h1-6,9,11H,7-8,10,18H2
InChIKeyBGWBQKORBJOLRE-UHFFFAOYSA-N
XLogP3.98
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene
CID 104768778
3-amino-4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzonitrile
CID 104768058
4-[(5-bromo-2-chlorophenoxy)methyl]-3,4-dihydro-2H-chromene
CID 104768530
4-[(2-bromo-4-methylphenoxy)methyl]-3,4-dihydro-2H-chromene
CID 104768526
[3-bromo-4-(3,4-dihydro-2H-chromen-4-ylmethoxy)phenyl]methanol
CID 104768732
2-(3,4-dihydro-2H-chromen-4-ylmethoxy)phenol
CID 104768812
4-[(2-iodophenoxy)methyl]-3,4-dihydro-2H-chromene
CID 113451150
3-(3,4-dihydro-2H-chromen-4-ylmethoxy)aniline
CID 104768037
4-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline
CID 104768656
(1S)-1-[2-(3,4-dihydro-2H-chromen-4-ylmethoxy)phenyl]ethanamine
CID 104768135
4-[(2-propan-2-ylphenoxy)methyl]-3,4-dihydro-2H-chromene
CID 104771996
[2-(3,4-dihydro-2H-chromen-4-ylmethoxy)-5-fluorophenyl]methanol
CID 107698362

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethoxy)aniline?
The IUPAC name of 5-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethoxy)aniline (CID 104768072) is 5-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethoxy)aniline.
What is the SMILES notation for 5-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethoxy)aniline?
The canonical SMILES for 5-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethoxy)aniline is Nc1cc(Br)ccc1OCC1CCOc2ccccc21.
What is the InChIKey of 5-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethoxy)aniline?
The InChIKey is BGWBQKORBJOLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c17-12-5-6-16(14(18)9-12)20-10-11-7-8-19-15-4-2-1-3-13(11)15/h1-6,9,11H,7-8,10,18H2.
What are the key properties of 5-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethoxy)aniline?
5-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethoxy)aniline has a molecular weight of 334.21 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethoxy)aniline is sourced from PubChem (CID 104768072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).