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

C19H24ClNO3 — CID 2979608

IUPAC2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylpropan-1-ol
SMILESCCOc1c(Cl)cc(CNC(C)C(O)c2ccccc2)cc1OC
InChIInChI=1S/C19H24ClNO3/c1-4-24-19-16(20)10-14(11-17(19)23-3)12-21-13(2)18(22)15-8-6-5-7-9-15/h5-11,13,18,21-22H,4,12H2,1-3H3
InChIKeyXSOXWLLLSNOJGJ-UHFFFAOYSA-N
MW349.86 g/mol
LogP3.96
Rot. Bonds8

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

2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylpropan-1-ol (PubChem CID 2979608) has the molecular formula C19H24ClNO3 and a molecular weight of 349.86 g/mol. Its IUPAC name is 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylpropan-1-ol.

Molecular Properties

Compound Name2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylpropan-1-ol
PubChem CID2979608
Molecular FormulaC19H24ClNO3
Molecular Weight349.86 g/mol
Exact Mass349.14
IUPAC Name2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylpropan-1-ol
SMILESCCOc1c(Cl)cc(CNC(C)C(O)c2ccccc2)cc1OC
InChIInChI=1S/C19H24ClNO3/c1-4-24-19-16(20)10-14(11-17(19)23-3)12-21-13(2)18(22)15-8-6-5-7-9-15/h5-11,13,18,21-22H,4,12H2,1-3H3
InChIKeyXSOXWLLLSNOJGJ-UHFFFAOYSA-N
XLogP3.96
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 53.96
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-phenylpropan-1-ol?
The IUPAC name of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylpropan-1-ol (CID 2979608) is 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylpropan-1-ol.
What is the SMILES notation for 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylpropan-1-ol?
The canonical SMILES for 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylpropan-1-ol is CCOc1c(Cl)cc(CNC(C)C(O)c2ccccc2)cc1OC.
What is the InChIKey of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylpropan-1-ol?
The InChIKey is XSOXWLLLSNOJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO3/c1-4-24-19-16(20)10-14(11-17(19)23-3)12-21-13(2)18(22)15-8-6-5-7-9-15/h5-11,13,18,21-22H,4,12H2,1-3H3.
What are the key properties of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylpropan-1-ol?
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylpropan-1-ol has a molecular weight of 349.86 g/mol, XLogP of 3.96, 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-phenylpropan-1-ol is sourced from PubChem (CID 2979608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).