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

C12H16BrNO — CID 116572013

IUPAC6-amino-1-(4-bromophenyl)hexan-2-one
SMILESNCCCCC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO/c13-11-6-4-10(5-7-11)9-12(15)3-1-2-8-14/h4-7H,1-3,8-9,14H2
InChIKeyJQZLWDAPVBSXHZ-UHFFFAOYSA-N
MW270.17 g/mol
LogP2.69
Rot. Bonds6

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

6-amino-1-(4-bromophenyl)hexan-2-one (PubChem CID 116572013) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is 6-amino-1-(4-bromophenyl)hexan-2-one.

Molecular Properties

Compound Name6-amino-1-(4-bromophenyl)hexan-2-one
PubChem CID116572013
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name6-amino-1-(4-bromophenyl)hexan-2-one
SMILESNCCCCC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO/c13-11-6-4-10(5-7-11)9-12(15)3-1-2-8-14/h4-7H,1-3,8-9,14H2
InChIKeyJQZLWDAPVBSXHZ-UHFFFAOYSA-N
XLogP2.69
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-amino-1-(4-chlorophenyl)heptan-2-one
CID 116549885
7-amino-1-(4-hydroxyphenyl)heptan-2-one
CID 116550069
6-amino-1-phenylhexan-2-one
CID 57063081
6-amino-1-(4-bromophenyl)heptan-2-one
CID 116610163
1-(4-bromophenyl)-6,6,6-trifluorohexan-2-one
CID 115515755
5-(4-bromophenyl)-1-phenylpentan-2-one
CID 157218581
1-(4-bromophenyl)-5-ethylsulfonylpentan-2-one
CID 65097891
8-amino-1-(3-bromo-5-fluorophenyl)octan-2-one
CID 116551438
5-amino-1-pyridin-4-ylpentan-2-one
CID 116553409
1,3-bis(4-bromophenyl)propan-2-one;1-bromo-4-[3-(4-bromophenyl)propyl]benzene
CID 157299042
6-amino-1-(2,3-dihydro-1H-inden-5-yl)hexan-2-one
CID 116572068
6-amino-1-(3-chlorophenyl)hexan-2-one
CID 116571976

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(4-bromophenyl)hexan-2-one?
The IUPAC name of 6-amino-1-(4-bromophenyl)hexan-2-one (CID 116572013) is 6-amino-1-(4-bromophenyl)hexan-2-one.
What is the SMILES notation for 6-amino-1-(4-bromophenyl)hexan-2-one?
The canonical SMILES for 6-amino-1-(4-bromophenyl)hexan-2-one is NCCCCC(=O)Cc1ccc(Br)cc1.
What is the InChIKey of 6-amino-1-(4-bromophenyl)hexan-2-one?
The InChIKey is JQZLWDAPVBSXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c13-11-6-4-10(5-7-11)9-12(15)3-1-2-8-14/h4-7H,1-3,8-9,14H2.
What are the key properties of 6-amino-1-(4-bromophenyl)hexan-2-one?
6-amino-1-(4-bromophenyl)hexan-2-one has a molecular weight of 270.17 g/mol, XLogP of 2.69, 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)hexan-2-one is sourced from PubChem (CID 116572013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).