4-[[2-chloro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol

C15H22ClNO3 — CID 104985516

IUPAC4-[[2-chloro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol
SMILESC[C@H](O)c1ccc(N(C)CC2(O)CCOCC2)c(Cl)c1
InChIInChI=1S/C15H22ClNO3/c1-11(18)12-3-4-14(13(16)9-12)17(2)10-15(19)5-7-20-8-6-15/h3-4,9,11,18-19H,5-8,10H2,1-2H3/t11-/m0/s1
InChIKeyFVNSUOFBWCZJEH-NSHDSACASA-N
MW299.80 g/mol
LogP2.37
Rot. Bonds4

About 4-[[2-chloro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol

4-[[2-chloro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol (PubChem CID 104985516) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is 4-[[2-chloro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[2-chloro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol
PubChem CID104985516
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Name4-[[2-chloro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol
SMILESC[C@H](O)c1ccc(N(C)CC2(O)CCOCC2)c(Cl)c1
InChIInChI=1S/C15H22ClNO3/c1-11(18)12-3-4-14(13(16)9-12)17(2)10-15(19)5-7-20-8-6-15/h3-4,9,11,18-19H,5-8,10H2,1-2H3/t11-/m0/s1
InChIKeyFVNSUOFBWCZJEH-NSHDSACASA-N
XLogP2.37
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[[2-chloro-4-[(1R)-1-hydroxyethyl]-N-methylanilino]methyl]cyclopentan-1-ol
CID 104985486
4-[[4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol
CID 104985502
1-[[4-[(1R)-1-aminoethyl]-2-chloro-N-methylanilino]methyl]cyclopentan-1-ol
CID 104985405
4-[[4-fluoro-2-[(1R)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol
CID 104985498
4-[[4-(1-aminoethyl)-2-fluoro-N-methylanilino]methyl]oxan-4-ol
CID 114950051
4-[[4-fluoro-2-[(1S)-1-hydroxyethyl]-N,5-dimethylanilino]methyl]oxan-4-ol
CID 104985520
(1R)-1-[3-chloro-4-[2-methoxyethyl(methyl)amino]phenyl]ethanol
CID 63371408
4-[[4-amino-N-methyl-2-(trifluoromethyl)anilino]methyl]oxan-4-ol
CID 114947800
4-[[2-[(1R)-1-hydroxyethyl]-3-methoxy-N-methylanilino]methyl]oxan-4-ol
CID 104985511
4-[[2-(1-hydroxypropyl)-N-methylanilino]methyl]oxan-4-ol
CID 114950338
4-[[2-amino-N-methyl-4-(trifluoromethyl)anilino]methyl]oxan-4-ol
CID 114947569
(1S)-1-[3-chloro-4-[3-methoxypropyl(methyl)amino]phenyl]ethanol
CID 55184861

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol?
The IUPAC name of 4-[[2-chloro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol (CID 104985516) is 4-[[2-chloro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[2-chloro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[2-chloro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol is C[C@H](O)c1ccc(N(C)CC2(O)CCOCC2)c(Cl)c1.
What is the InChIKey of 4-[[2-chloro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol?
The InChIKey is FVNSUOFBWCZJEH-NSHDSACASA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-11(18)12-3-4-14(13(16)9-12)17(2)10-15(19)5-7-20-8-6-15/h3-4,9,11,18-19H,5-8,10H2,1-2H3/t11-/m0/s1.
What are the key properties of 4-[[2-chloro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol?
4-[[2-chloro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol has a molecular weight of 299.80 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol is sourced from PubChem (CID 104985516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).