3-amino-1-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-one

C13H16BrNO — CID 117453193

IUPAC3-amino-1-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-one
SMILESNCCC(=O)c1cc(Br)c2c(c1)CCCC2
InChIInChI=1S/C13H16BrNO/c14-12-8-10(13(16)5-6-15)7-9-3-1-2-4-11(9)12/h7-8H,1-6,15H2
InChIKeySQAMAXPNZUWAAJ-UHFFFAOYSA-N
MW282.18 g/mol
LogP2.86
Rot. Bonds3

About 3-amino-1-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-one

3-amino-1-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-one (PubChem CID 117453193) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 3-amino-1-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-one
PubChem CID117453193
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name3-amino-1-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-one
SMILESNCCC(=O)c1cc(Br)c2c(c1)CCCC2
InChIInChI=1S/C13H16BrNO/c14-12-8-10(13(16)5-6-15)7-9-3-1-2-4-11(9)12/h7-8H,1-6,15H2
InChIKeySQAMAXPNZUWAAJ-UHFFFAOYSA-N
XLogP2.86
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one
CID 165075816
3-amino-1-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 84808835
3-amino-1-(7-bromo-6-hydroxy-2,3-dihydro-1H-inden-5-yl)propan-1-one
CID 117456967
4-amino-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-1-one
CID 82341441
3-amino-1-(3-bromophenyl)propan-1-one;hydrochloride
CID 91971197
3-amino-1-(3,4,5-trifluorophenyl)propan-1-one
CID 131141781
2-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 117454978
2-amino-2-(7-bromo-2,3-dihydro-1H-inden-5-yl)acetic acid
CID 84712529
3-amino-1-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-1-one
CID 117371031
[1-(7-bromo-2,3-dihydro-1H-inden-5-yl)cyclobutyl]methanamine
CID 117449610
3-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]propan-1-one
CID 115113485
5-bromo-7-(isocyanatomethyl)-1,2,3,4-tetrahydronaphthalene
CID 117419064

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-one?
The IUPAC name of 3-amino-1-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-one (CID 117453193) is 3-amino-1-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-one.
What is the SMILES notation for 3-amino-1-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-one?
The canonical SMILES for 3-amino-1-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-one is NCCC(=O)c1cc(Br)c2c(c1)CCCC2.
What is the InChIKey of 3-amino-1-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-one?
The InChIKey is SQAMAXPNZUWAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c14-12-8-10(13(16)5-6-15)7-9-3-1-2-4-11(9)12/h7-8H,1-6,15H2.
What are the key properties of 3-amino-1-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-one?
3-amino-1-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-one has a molecular weight of 282.18 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-one is sourced from PubChem (CID 117453193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).