3-amino-1-[3-bromo-5-(cyclobutylmethoxy)phenyl]propan-1-one

C14H18BrNO2 — CID 117497179

IUPAC3-amino-1-[3-bromo-5-(cyclobutylmethoxy)phenyl]propan-1-one
SMILESNCCC(=O)c1cc(Br)cc(OCC2CCC2)c1
InChIInChI=1S/C14H18BrNO2/c15-12-6-11(14(17)4-5-16)7-13(8-12)18-9-10-2-1-3-10/h6-8,10H,1-5,9,16H2
InChIKeyXVWUHBVVIDOBHU-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.16
Rot. Bonds6

About 3-amino-1-[3-bromo-5-(cyclobutylmethoxy)phenyl]propan-1-one

3-amino-1-[3-bromo-5-(cyclobutylmethoxy)phenyl]propan-1-one (PubChem CID 117497179) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 3-amino-1-[3-bromo-5-(cyclobutylmethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[3-bromo-5-(cyclobutylmethoxy)phenyl]propan-1-one
PubChem CID117497179
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name3-amino-1-[3-bromo-5-(cyclobutylmethoxy)phenyl]propan-1-one
SMILESNCCC(=O)c1cc(Br)cc(OCC2CCC2)c1
InChIInChI=1S/C14H18BrNO2/c15-12-6-11(14(17)4-5-16)7-13(8-12)18-9-10-2-1-3-10/h6-8,10H,1-5,9,16H2
InChIKeyXVWUHBVVIDOBHU-UHFFFAOYSA-N
XLogP3.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-bromo-5-(cyclopropylmethoxy)phenyl]propan-1-one
CID 162239378
3-amino-1-[3-[(4-hydroxycyclohexyl)methoxy]phenyl]propan-1-one
CID 168838033
4-[3-bromo-5-(cyclobutylmethoxy)phenyl]butan-1-amine
CID 117497336
2-bromo-1-[3-tert-butyl-5-(cyclobutylmethoxy)phenyl]ethanone
CID 58136861
1-[3-bromo-5-(cyclobutylmethoxy)phenyl]cyclopropan-1-ol
CID 117478635
[3-bromo-5-(cyclopentylmethoxy)phenyl]methanol
CID 162342873
1-[3-(cyclopropylmethoxy)phenyl]butan-1-one
CID 155393071
1-bromo-3-chloro-5-(cyclohexylmethoxy)benzene
CID 138985972
1-[4-(cyclobutylmethoxy)phenyl]propan-1-one
CID 65459422
1-[3-(cyclobutylmethoxy)-5-fluorophenyl]ethanone
CID 84687564
1-[3-(cyclohexylmethoxy)phenyl]hexane-1,5-dione
CID 158607530
3-(cyclobutylmethoxy)benzenecarboximidamide
CID 42656936

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-bromo-5-(cyclobutylmethoxy)phenyl]propan-1-one?
The IUPAC name of 3-amino-1-[3-bromo-5-(cyclobutylmethoxy)phenyl]propan-1-one (CID 117497179) is 3-amino-1-[3-bromo-5-(cyclobutylmethoxy)phenyl]propan-1-one.
What is the SMILES notation for 3-amino-1-[3-bromo-5-(cyclobutylmethoxy)phenyl]propan-1-one?
The canonical SMILES for 3-amino-1-[3-bromo-5-(cyclobutylmethoxy)phenyl]propan-1-one is NCCC(=O)c1cc(Br)cc(OCC2CCC2)c1.
What is the InChIKey of 3-amino-1-[3-bromo-5-(cyclobutylmethoxy)phenyl]propan-1-one?
The InChIKey is XVWUHBVVIDOBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c15-12-6-11(14(17)4-5-16)7-13(8-12)18-9-10-2-1-3-10/h6-8,10H,1-5,9,16H2.
What are the key properties of 3-amino-1-[3-bromo-5-(cyclobutylmethoxy)phenyl]propan-1-one?
3-amino-1-[3-bromo-5-(cyclobutylmethoxy)phenyl]propan-1-one has a molecular weight of 312.21 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-bromo-5-(cyclobutylmethoxy)phenyl]propan-1-one is sourced from PubChem (CID 117497179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).