6-amino-1-(4-bromophenyl)heptan-2-one

C13H18BrNO — CID 116610163

IUPAC6-amino-1-(4-bromophenyl)heptan-2-one
SMILESCC(N)CCCC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO/c1-10(15)3-2-4-13(16)9-11-5-7-12(14)8-6-11/h5-8,10H,2-4,9,15H2,1H3
InChIKeyOEABNWOPOKZEFJ-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.08
Rot. Bonds6

About 6-amino-1-(4-bromophenyl)heptan-2-one

6-amino-1-(4-bromophenyl)heptan-2-one (PubChem CID 116610163) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 6-amino-1-(4-bromophenyl)heptan-2-one.

Molecular Properties

Compound Name6-amino-1-(4-bromophenyl)heptan-2-one
PubChem CID116610163
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name6-amino-1-(4-bromophenyl)heptan-2-one
SMILESCC(N)CCCC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO/c1-10(15)3-2-4-13(16)9-11-5-7-12(14)8-6-11/h5-8,10H,2-4,9,15H2,1H3
InChIKeyOEABNWOPOKZEFJ-UHFFFAOYSA-N
XLogP3.08
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-amino-N-[(4-bromophenyl)methyl]-N-methylhexanamide
CID 82851243
6-amino-1-(4-bromophenyl)hexan-2-one
CID 116572013
6-amino-1-(3,5-dimethylphenyl)heptan-2-one
CID 116609997
5-amino-1-(4-hydroxyphenyl)hexan-2-one
CID 116571734
5-amino-1-(4-tert-butylphenyl)hexan-2-one
CID 116571711
5-amino-N-(4-bromophenyl)hexanamide
CID 82848125
1-(4-bromophenyl)-5-ethylsulfonylpentan-2-one
CID 65097891
5-(4-bromophenyl)-1-phenylpentan-2-one
CID 157218581
1-(4-bromophenyl)-6,6,6-trifluorohexan-2-one
CID 115515755
6-amino-1-(2,3-difluorophenyl)heptan-2-one
CID 116610280
1,3-bis(4-bromophenyl)propan-2-one;1-bromo-4-[3-(4-bromophenyl)propyl]benzene
CID 157299042
2-aminoundecan-6-one
CID 116610207

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(4-bromophenyl)heptan-2-one?
The IUPAC name of 6-amino-1-(4-bromophenyl)heptan-2-one (CID 116610163) is 6-amino-1-(4-bromophenyl)heptan-2-one.
What is the SMILES notation for 6-amino-1-(4-bromophenyl)heptan-2-one?
The canonical SMILES for 6-amino-1-(4-bromophenyl)heptan-2-one is CC(N)CCCC(=O)Cc1ccc(Br)cc1.
What is the InChIKey of 6-amino-1-(4-bromophenyl)heptan-2-one?
The InChIKey is OEABNWOPOKZEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-10(15)3-2-4-13(16)9-11-5-7-12(14)8-6-11/h5-8,10H,2-4,9,15H2,1H3.
What are the key properties of 6-amino-1-(4-bromophenyl)heptan-2-one?
6-amino-1-(4-bromophenyl)heptan-2-one has a molecular weight of 284.20 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(4-bromophenyl)heptan-2-one is sourced from PubChem (CID 116610163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).