1-chloro-4-phenylbenzene;6-(dimethylamino)hexanoic acid

C20H26ClNO2 — CID 67597280

IUPAC1-chloro-4-phenylbenzene;6-(dimethylamino)hexanoic acid
SMILESCN(C)CCCCCC(=O)O.Clc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H9Cl.C8H17NO2/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-9(2)7-5-3-4-6-8(10)11/h1-9H;3-7H2,1-2H3,(H,10,11)
InChIKeyWOHLHEXFXPGVNE-UHFFFAOYSA-N
MW347.89 g/mol
LogP5.20
Rot. Bonds7

About 1-chloro-4-phenylbenzene;6-(dimethylamino)hexanoic acid

1-chloro-4-phenylbenzene;6-(dimethylamino)hexanoic acid (PubChem CID 67597280) has the molecular formula C20H26ClNO2 and a molecular weight of 347.89 g/mol. Its IUPAC name is 1-chloro-4-phenylbenzene;6-(dimethylamino)hexanoic acid.

Molecular Properties

Compound Name1-chloro-4-phenylbenzene;6-(dimethylamino)hexanoic acid
PubChem CID67597280
Molecular FormulaC20H26ClNO2
Molecular Weight347.89 g/mol
Exact Mass347.17
IUPAC Name1-chloro-4-phenylbenzene;6-(dimethylamino)hexanoic acid
SMILESCN(C)CCCCCC(=O)O.Clc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H9Cl.C8H17NO2/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-9(2)7-5-3-4-6-8(10)11/h1-9H;3-7H2,1-2H3,(H,10,11)
InChIKeyWOHLHEXFXPGVNE-UHFFFAOYSA-N
XLogP5.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.89
LogP ≤ 55.20
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

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4-(4-chloro-N-methylanilino)butanoic acid
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3-[4-(4-chlorophenyl)phenyl]-N,N-dimethylpropan-1-amine
CID 10757306
9-(4-phenylphenoxy)nonanoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-phenylbenzene;6-(dimethylamino)hexanoic acid?
The IUPAC name of 1-chloro-4-phenylbenzene;6-(dimethylamino)hexanoic acid (CID 67597280) is 1-chloro-4-phenylbenzene;6-(dimethylamino)hexanoic acid.
What is the SMILES notation for 1-chloro-4-phenylbenzene;6-(dimethylamino)hexanoic acid?
The canonical SMILES for 1-chloro-4-phenylbenzene;6-(dimethylamino)hexanoic acid is CN(C)CCCCCC(=O)O.Clc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-chloro-4-phenylbenzene;6-(dimethylamino)hexanoic acid?
The InChIKey is WOHLHEXFXPGVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl.C8H17NO2/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-9(2)7-5-3-4-6-8(10)11/h1-9H;3-7H2,1-2H3,(H,10,11).
What are the key properties of 1-chloro-4-phenylbenzene;6-(dimethylamino)hexanoic acid?
1-chloro-4-phenylbenzene;6-(dimethylamino)hexanoic acid has a molecular weight of 347.89 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-phenylbenzene;6-(dimethylamino)hexanoic acid is sourced from PubChem (CID 67597280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).