1-(3-bromo-4-chlorophenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine

C17H17BrClNO — CID 104770573

IUPAC1-(3-bromo-4-chlorophenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine
SMILESNC(CC1CCOc2ccccc21)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C17H17BrClNO/c18-14-9-12(5-6-15(14)19)16(20)10-11-7-8-21-17-4-2-1-3-13(11)17/h1-6,9,11,16H,7-8,10,20H2
InChIKeyHMWXOBFHLRJKBY-UHFFFAOYSA-N
MW366.69 g/mol
LogP5.06
Rot. Bonds3

About 1-(3-bromo-4-chlorophenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine

1-(3-bromo-4-chlorophenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine (PubChem CID 104770573) has the molecular formula C17H17BrClNO and a molecular weight of 366.69 g/mol. Its IUPAC name is 1-(3-bromo-4-chlorophenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-chlorophenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine
PubChem CID104770573
Molecular FormulaC17H17BrClNO
Molecular Weight366.69 g/mol
Exact Mass365.02
IUPAC Name1-(3-bromo-4-chlorophenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine
SMILESNC(CC1CCOc2ccccc21)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C17H17BrClNO/c18-14-9-12(5-6-15(14)19)16(20)10-11-7-8-21-17-4-2-1-3-13(11)17/h1-6,9,11,16H,7-8,10,20H2
InChIKeyHMWXOBFHLRJKBY-UHFFFAOYSA-N
XLogP5.06
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.69
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-3-methylphenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine
CID 105034368
2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-ethylphenyl)ethanamine
CID 104770116
(1S)-1-(3-bromo-4-chlorophenyl)-2-cyclopropylethanamine
CID 130840491
1-(5-chloro-2-fluorophenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine
CID 114886029
1-(2,5-dibromothiophen-3-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine
CID 107969001
1-(2-chloro-3-methylphenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine
CID 105034300
[1-(3-bromophenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethyl]hydrazine
CID 105198169
2-(3,4-dihydro-2H-chromen-4-yl)-1-(2,5-dimethylphenyl)ethanamine
CID 105034258
[1-(6-chloro-3-pyridinyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethyl]hydrazine
CID 105253220
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495
1-(3-chlorophenyl)-3-(3,4-dihydro-2H-chromen-4-yl)propan-2-amine
CID 104770108

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-chlorophenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine?
The IUPAC name of 1-(3-bromo-4-chlorophenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine (CID 104770573) is 1-(3-bromo-4-chlorophenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine.
What is the SMILES notation for 1-(3-bromo-4-chlorophenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine?
The canonical SMILES for 1-(3-bromo-4-chlorophenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine is NC(CC1CCOc2ccccc21)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-chlorophenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine?
The InChIKey is HMWXOBFHLRJKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO/c18-14-9-12(5-6-15(14)19)16(20)10-11-7-8-21-17-4-2-1-3-13(11)17/h1-6,9,11,16H,7-8,10,20H2.
What are the key properties of 1-(3-bromo-4-chlorophenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine?
1-(3-bromo-4-chlorophenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine has a molecular weight of 366.69 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-chlorophenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine is sourced from PubChem (CID 104770573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).