(2S)-2-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol

C20H24Cl3NO3 — CID 51995108

IUPAC(2S)-2-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
SMILESCCOc1cc(CN[C@@H](CC)CO)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H24Cl3NO3/c1-3-15(11-25)24-10-14-8-18(23)20(19(9-14)26-4-2)27-12-13-5-6-16(21)17(22)7-13/h5-9,15,24-25H,3-4,10-12H2,1-2H3/t15-/m0/s1
InChIKeyCROCCGKKSUMOBX-HNNXBMFYSA-N
MW432.78 g/mol
LogP5.49
Rot. Bonds10

About (2S)-2-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol

(2S)-2-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol (PubChem CID 51995108) has the molecular formula C20H24Cl3NO3 and a molecular weight of 432.78 g/mol. Its IUPAC name is (2S)-2-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
PubChem CID51995108
Molecular FormulaC20H24Cl3NO3
Molecular Weight432.78 g/mol
Exact Mass431.08
IUPAC Name(2S)-2-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
SMILESCCOc1cc(CN[C@@H](CC)CO)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H24Cl3NO3/c1-3-15(11-25)24-10-14-8-18(23)20(19(9-14)26-4-2)27-12-13-5-6-16(21)17(22)7-13/h5-9,15,24-25H,3-4,10-12H2,1-2H3/t15-/m0/s1
InChIKeyCROCCGKKSUMOBX-HNNXBMFYSA-N
XLogP5.49
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.78
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol with MolForge

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Related Compounds

2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]butan-1-ol
CID 4722188
2-[(3-chloro-4,5-diethoxyphenyl)methylamino]butan-1-ol
CID 4717396
(2R)-2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 40726832
(2R)-2-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 29057590
2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 4719355
(2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 27236206
(1R)-N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylethanamine
CID 51995102
(2R)-2-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 27236210
(2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]butan-1-ol
CID 40726401
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 4716038
2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 4722284
(2S)-2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 40726397

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol?
The IUPAC name of (2S)-2-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol (CID 51995108) is (2S)-2-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol.
What is the SMILES notation for (2S)-2-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol?
The canonical SMILES for (2S)-2-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol is CCOc1cc(CN[C@@H](CC)CO)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-2-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol?
The InChIKey is CROCCGKKSUMOBX-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24Cl3NO3/c1-3-15(11-25)24-10-14-8-18(23)20(19(9-14)26-4-2)27-12-13-5-6-16(21)17(22)7-13/h5-9,15,24-25H,3-4,10-12H2,1-2H3/t15-/m0/s1.
What are the key properties of (2S)-2-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol?
(2S)-2-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol has a molecular weight of 432.78 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol is sourced from PubChem (CID 51995108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).