[4-(2-amino-2-hydroxybutyl)phenyl]-(4-chlorophenyl)methanone

C17H18ClNO2 — CID 22373683

IUPAC[4-(2-amino-2-hydroxybutyl)phenyl]-(4-chlorophenyl)methanone
SMILESCCC(N)(O)Cc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H18ClNO2/c1-2-17(19,21)11-12-3-5-13(6-4-12)16(20)14-7-9-15(18)10-8-14/h3-10,21H,2,11,19H2,1H3
InChIKeyGBHMEGXSRDMUQS-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.17
Rot. Bonds5

About [4-(2-amino-2-hydroxybutyl)phenyl]-(4-chlorophenyl)methanone

[4-(2-amino-2-hydroxybutyl)phenyl]-(4-chlorophenyl)methanone (PubChem CID 22373683) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is [4-(2-amino-2-hydroxybutyl)phenyl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-(2-amino-2-hydroxybutyl)phenyl]-(4-chlorophenyl)methanone
PubChem CID22373683
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name[4-(2-amino-2-hydroxybutyl)phenyl]-(4-chlorophenyl)methanone
SMILESCCC(N)(O)Cc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H18ClNO2/c1-2-17(19,21)11-12-3-5-13(6-4-12)16(20)14-7-9-15(18)10-8-14/h3-10,21H,2,11,19H2,1H3
InChIKeyGBHMEGXSRDMUQS-UHFFFAOYSA-N
XLogP3.17
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-2-[(4-chlorophenyl)methyl]butanoic acid
CID 70178443
(4-chlorophenyl)-[4-(sulfanylmethyl)phenyl]methanone
CID 19689380
(4-chlorophenyl)-[4-(2-ethylsulfonylethyl)phenyl]methanone
CID 54377224
(4-chlorophenyl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 18779913
(2S)-3-(4-chlorophenyl)-2-hydroxy-2-methylpropanoic acid
CID 130693679
2-chloro-2-[(4-chlorophenyl)methyl]propanedioic acid
CID 122378563
[2-amino-4-(2,2-dimethylpropyl)thiophen-3-yl]-(4-chlorophenyl)methanone
CID 73057072
(3,5-dichlorophenyl)-(4-ethylphenyl)methanone
CID 24723207
3-(aminomethyl)-1-(4-chlorophenyl)-3-ethylpentan-2-one
CID 116603686
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)-2-methylpropanoate
CID 15433370
(4-chlorophenyl)-phenylmethanone;propan-2-one
CID 175521712
(4-chlorophenyl)-[4-(2,3-dimethylbut-3-enyl)phenyl]methanone
CID 143842918

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-2-hydroxybutyl)phenyl]-(4-chlorophenyl)methanone?
The IUPAC name of [4-(2-amino-2-hydroxybutyl)phenyl]-(4-chlorophenyl)methanone (CID 22373683) is [4-(2-amino-2-hydroxybutyl)phenyl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [4-(2-amino-2-hydroxybutyl)phenyl]-(4-chlorophenyl)methanone?
The canonical SMILES for [4-(2-amino-2-hydroxybutyl)phenyl]-(4-chlorophenyl)methanone is CCC(N)(O)Cc1ccc(C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-(2-amino-2-hydroxybutyl)phenyl]-(4-chlorophenyl)methanone?
The InChIKey is GBHMEGXSRDMUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-2-17(19,21)11-12-3-5-13(6-4-12)16(20)14-7-9-15(18)10-8-14/h3-10,21H,2,11,19H2,1H3.
What are the key properties of [4-(2-amino-2-hydroxybutyl)phenyl]-(4-chlorophenyl)methanone?
[4-(2-amino-2-hydroxybutyl)phenyl]-(4-chlorophenyl)methanone has a molecular weight of 303.79 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-2-hydroxybutyl)phenyl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 22373683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).