1-(3-amino-5-bromophenyl)-3-ethylheptan-1-one

C15H22BrNO — CID 116597033

IUPAC1-(3-amino-5-bromophenyl)-3-ethylheptan-1-one
SMILESCCCCC(CC)CC(=O)c1cc(N)cc(Br)c1
InChIInChI=1S/C15H22BrNO/c1-3-5-6-11(4-2)7-15(18)12-8-13(16)10-14(17)9-12/h8-11H,3-7,17H2,1-2H3
InChIKeyPHXWYUGHQUAWMD-UHFFFAOYSA-N
MW312.25 g/mol
LogP4.82
Rot. Bonds7

About 1-(3-amino-5-bromophenyl)-3-ethylheptan-1-one

1-(3-amino-5-bromophenyl)-3-ethylheptan-1-one (PubChem CID 116597033) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 1-(3-amino-5-bromophenyl)-3-ethylheptan-1-one.

Molecular Properties

Compound Name1-(3-amino-5-bromophenyl)-3-ethylheptan-1-one
PubChem CID116597033
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name1-(3-amino-5-bromophenyl)-3-ethylheptan-1-one
SMILESCCCCC(CC)CC(=O)c1cc(N)cc(Br)c1
InChIInChI=1S/C15H22BrNO/c1-3-5-6-11(4-2)7-15(18)12-8-13(16)10-14(17)9-12/h8-11H,3-7,17H2,1-2H3
InChIKeyPHXWYUGHQUAWMD-UHFFFAOYSA-N
XLogP4.82
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-3-methylphenyl)-3-ethylheptan-1-one
CID 116553874
1-(3-amino-5-bromophenyl)decan-1-one
CID 116597038
1-(3-bromo-4-chlorophenyl)-3-ethylheptan-1-one
CID 115565957
1-(3-bromo-5-fluorophenyl)-3-ethylpentan-1-one
CID 82920792
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylheptan-1-one
CID 63409821
1-(3,5-dibromophenyl)-3-methylhexan-1-one
CID 107976668
2-ethylhexyl 5-amino-2-bromobenzoate
CID 63446887
3-ethyl-1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 114963710
1-(2,3-dihydro-1-benzofuran-5-yl)-3-ethylheptan-1-one
CID 114963747
3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)heptan-1-one
CID 114963755
2-ethylhexyl 4-amino-3-methylbenzoate
CID 63446671
2-[1-[4-amino-2-(2-ethylhexyl)phenyl]-3-ethylheptylidene]propanedioic acid
CID 158474092

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-bromophenyl)-3-ethylheptan-1-one?
The IUPAC name of 1-(3-amino-5-bromophenyl)-3-ethylheptan-1-one (CID 116597033) is 1-(3-amino-5-bromophenyl)-3-ethylheptan-1-one.
What is the SMILES notation for 1-(3-amino-5-bromophenyl)-3-ethylheptan-1-one?
The canonical SMILES for 1-(3-amino-5-bromophenyl)-3-ethylheptan-1-one is CCCCC(CC)CC(=O)c1cc(N)cc(Br)c1.
What is the InChIKey of 1-(3-amino-5-bromophenyl)-3-ethylheptan-1-one?
The InChIKey is PHXWYUGHQUAWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-3-5-6-11(4-2)7-15(18)12-8-13(16)10-14(17)9-12/h8-11H,3-7,17H2,1-2H3.
What are the key properties of 1-(3-amino-5-bromophenyl)-3-ethylheptan-1-one?
1-(3-amino-5-bromophenyl)-3-ethylheptan-1-one has a molecular weight of 312.25 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-bromophenyl)-3-ethylheptan-1-one is sourced from PubChem (CID 116597033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).