chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;hydrate

C19H26ClNO4 — CID 66916242

IUPACchloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;hydrate
SMILESCCl.CN(C)CC(O)COc1ccc(C(=O)c2ccccc2)cc1.O
InChIInChI=1S/C18H21NO3.CH3Cl.H2O/c1-19(2)12-16(20)13-22-17-10-8-15(9-11-17)18(21)14-6-4-3-5-7-14;1-2;/h3-11,16,20H,12-13H2,1-2H3;1H3;1H2
InChIKeyZPDDOSHGHWGXHT-UHFFFAOYSA-N
MW367.87 g/mol
LogP2.25
Rot. Bonds7

About chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;hydrate

chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;hydrate (PubChem CID 66916242) has the molecular formula C19H26ClNO4 and a molecular weight of 367.87 g/mol. Its IUPAC name is chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;hydrate.

Molecular Properties

Compound Namechloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;hydrate
PubChem CID66916242
Molecular FormulaC19H26ClNO4
Molecular Weight367.87 g/mol
Exact Mass367.16
IUPAC Namechloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;hydrate
SMILESCCl.CN(C)CC(O)COc1ccc(C(=O)c2ccccc2)cc1.O
InChIInChI=1S/C18H21NO3.CH3Cl.H2O/c1-19(2)12-16(20)13-22-17-10-8-15(9-11-17)18(21)14-6-4-3-5-7-14;1-2;/h3-11,16,20H,12-13H2,1-2H3;1H3;1H2
InChIKeyZPDDOSHGHWGXHT-UHFFFAOYSA-N
XLogP2.25
TPSA81.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.87
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;(4-methylphenyl)-phenylmethanone
CID 158757358
[4-[3-[[3-(4-benzoylphenoxy)-2-hydroxypropyl]-[2-[2-[bis[3-(4-benzoylphenoxy)-2-hydroxypropyl]amino]ethoxy]ethyl]amino]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 88591534
bis[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]methanone
CID 53311159
4-[(Z)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 67847155
[4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] cyclopropanecarboxylate
CID 67846798
(2R)-1-(4-aminophenoxy)-3-(dimethylamino)propan-2-ol
CID 51863667
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330
ethane;[4-(2-ethylbutoxy)phenyl]-phenylmethanone
CID 143798927
(2S)-1-[4-[(2R)-2-hydroxy-3-(N-methylanilino)propoxy]phenoxy]-3-(N-methylanilino)propan-2-ol
CID 1232760
4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]benzamide
CID 109415224
1-benzyl-3-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]urea
CID 94813696
1-[4-[3-(dibenzylamino)-2-hydroxypropoxy]phenyl]ethanone
CID 55361614

Frequently Asked Questions

What is the IUPAC name of chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;hydrate?
The IUPAC name of chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;hydrate (CID 66916242) is chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;hydrate.
What is the SMILES notation for chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;hydrate?
The canonical SMILES for chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;hydrate is CCl.CN(C)CC(O)COc1ccc(C(=O)c2ccccc2)cc1.O.
What is the InChIKey of chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;hydrate?
The InChIKey is ZPDDOSHGHWGXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3.CH3Cl.H2O/c1-19(2)12-16(20)13-22-17-10-8-15(9-11-17)18(21)14-6-4-3-5-7-14;1-2;/h3-11,16,20H,12-13H2,1-2H3;1H3;1H2.
What are the key properties of chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;hydrate?
chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;hydrate has a molecular weight of 367.87 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;hydrate is sourced from PubChem (CID 66916242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).