2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylethanol

C18H22ClNO3 — CID 2996938

IUPAC2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylethanol
SMILESCCOc1c(Cl)cc(CNCC(O)c2ccccc2)cc1OC
InChIInChI=1S/C18H22ClNO3/c1-3-23-18-15(19)9-13(10-17(18)22-2)11-20-12-16(21)14-7-5-4-6-8-14/h4-10,16,20-21H,3,11-12H2,1-2H3
InChIKeyXVXWWBFSBXFBOS-UHFFFAOYSA-N
MW335.83 g/mol
LogP3.57
Rot. Bonds8

About 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylethanol

2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylethanol (PubChem CID 2996938) has the molecular formula C18H22ClNO3 and a molecular weight of 335.83 g/mol. Its IUPAC name is 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylethanol.

Molecular Properties

Compound Name2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylethanol
PubChem CID2996938
Molecular FormulaC18H22ClNO3
Molecular Weight335.83 g/mol
Exact Mass335.13
IUPAC Name2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylethanol
SMILESCCOc1c(Cl)cc(CNCC(O)c2ccccc2)cc1OC
InChIInChI=1S/C18H22ClNO3/c1-3-23-18-15(19)9-13(10-17(18)22-2)11-20-12-16(21)14-7-5-4-6-8-14/h4-10,16,20-21H,3,11-12H2,1-2H3
InChIKeyXVXWWBFSBXFBOS-UHFFFAOYSA-N
XLogP3.57
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylethanol?
The IUPAC name of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylethanol (CID 2996938) is 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylethanol.
What is the SMILES notation for 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylethanol?
The canonical SMILES for 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylethanol is CCOc1c(Cl)cc(CNCC(O)c2ccccc2)cc1OC.
What is the InChIKey of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylethanol?
The InChIKey is XVXWWBFSBXFBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO3/c1-3-23-18-15(19)9-13(10-17(18)22-2)11-20-12-16(21)14-7-5-4-6-8-14/h4-10,16,20-21H,3,11-12H2,1-2H3.
What are the key properties of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylethanol?
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylethanol has a molecular weight of 335.83 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylethanol is sourced from PubChem (CID 2996938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).