(2R)-1,2-bis(4-chlorophenyl)-2-(octylamino)ethanone

C22H27Cl2NO — CID 94469742

IUPAC(2R)-1,2-bis(4-chlorophenyl)-2-(octylamino)ethanone
SMILESCCCCCCCCN[C@@H](C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H27Cl2NO/c1-2-3-4-5-6-7-16-25-21(17-8-12-19(23)13-9-17)22(26)18-10-14-20(24)15-11-18/h8-15,21,25H,2-7,16H2,1H3/t21-/m1/s1
InChIKeyTUZKPWGHNMHLGC-OAQYLSRUSA-N
MW392.37 g/mol
LogP6.87
Rot. Bonds11

About (2R)-1,2-bis(4-chlorophenyl)-2-(octylamino)ethanone

(2R)-1,2-bis(4-chlorophenyl)-2-(octylamino)ethanone (PubChem CID 94469742) has the molecular formula C22H27Cl2NO and a molecular weight of 392.37 g/mol. Its IUPAC name is (2R)-1,2-bis(4-chlorophenyl)-2-(octylamino)ethanone.

Molecular Properties

Compound Name(2R)-1,2-bis(4-chlorophenyl)-2-(octylamino)ethanone
PubChem CID94469742
Molecular FormulaC22H27Cl2NO
Molecular Weight392.37 g/mol
Exact Mass391.15
IUPAC Name(2R)-1,2-bis(4-chlorophenyl)-2-(octylamino)ethanone
SMILESCCCCCCCCN[C@@H](C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H27Cl2NO/c1-2-3-4-5-6-7-16-25-21(17-8-12-19(23)13-9-17)22(26)18-10-14-20(24)15-11-18/h8-15,21,25H,2-7,16H2,1H3/t21-/m1/s1
InChIKeyTUZKPWGHNMHLGC-OAQYLSRUSA-N
XLogP6.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.37
LogP ≤ 56.87
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

1-(4-chlorophenyl)-2-(hexylamino)ethanone
CID 82101441
2-(4-chlorobenzoyl)hexanoic acid
CID 67831538
(2R)-2-(pentylamino)-2-phenylacetic acid
CID 94357515
3-(4-chlorophenyl)-3-(pentylamino)-2-[(pentylamino)methyl]propanoic acid
CID 3829758
1-(4-chlorophenyl)-2-(ethylamino)butan-1-one;hydrochloride
CID 169436410
1-(4-chlorophenyl)octadecan-1-one
CID 3660100
N-[1-(4-chlorophenyl)ethyl]butan-1-amine
CID 43177996
1-(4-chlorophenyl)heptan-1-one
CID 12510889
3-(butylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 82322368
2-(4-ethoxyphenyl)-2-(pentylamino)acetic acid
CID 82344794
N-[(1R)-2-amino-1-(4-chlorophenyl)-2-oxoethyl]hexanamide
CID 95775930
1-(4-chlorophenyl)-N-propyloctan-1-amine
CID 43494757

Frequently Asked Questions

What is the IUPAC name of (2R)-1,2-bis(4-chlorophenyl)-2-(octylamino)ethanone?
The IUPAC name of (2R)-1,2-bis(4-chlorophenyl)-2-(octylamino)ethanone (CID 94469742) is (2R)-1,2-bis(4-chlorophenyl)-2-(octylamino)ethanone.
What is the SMILES notation for (2R)-1,2-bis(4-chlorophenyl)-2-(octylamino)ethanone?
The canonical SMILES for (2R)-1,2-bis(4-chlorophenyl)-2-(octylamino)ethanone is CCCCCCCCN[C@@H](C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-1,2-bis(4-chlorophenyl)-2-(octylamino)ethanone?
The InChIKey is TUZKPWGHNMHLGC-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H27Cl2NO/c1-2-3-4-5-6-7-16-25-21(17-8-12-19(23)13-9-17)22(26)18-10-14-20(24)15-11-18/h8-15,21,25H,2-7,16H2,1H3/t21-/m1/s1.
What are the key properties of (2R)-1,2-bis(4-chlorophenyl)-2-(octylamino)ethanone?
(2R)-1,2-bis(4-chlorophenyl)-2-(octylamino)ethanone has a molecular weight of 392.37 g/mol, XLogP of 6.87, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,2-bis(4-chlorophenyl)-2-(octylamino)ethanone is sourced from PubChem (CID 94469742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).