2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-1-phenylpropan-1-ol

C20H26ClNO3 — CID 4727895

IUPAC2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-1-phenylpropan-1-ol
SMILESCCOc1cc(CNC(C)C(O)c2ccccc2)cc(Cl)c1OCC
InChIInChI=1S/C20H26ClNO3/c1-4-24-18-12-15(11-17(21)20(18)25-5-2)13-22-14(3)19(23)16-9-7-6-8-10-16/h6-12,14,19,22-23H,4-5,13H2,1-3H3
InChIKeyGPNXIOHGRPOPIQ-UHFFFAOYSA-N
MW363.89 g/mol
LogP4.35
Rot. Bonds9

About 2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-1-phenylpropan-1-ol

2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-1-phenylpropan-1-ol (PubChem CID 4727895) has the molecular formula C20H26ClNO3 and a molecular weight of 363.89 g/mol. Its IUPAC name is 2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-1-phenylpropan-1-ol.

Molecular Properties

Compound Name2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-1-phenylpropan-1-ol
PubChem CID4727895
Molecular FormulaC20H26ClNO3
Molecular Weight363.89 g/mol
Exact Mass363.16
IUPAC Name2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-1-phenylpropan-1-ol
SMILESCCOc1cc(CNC(C)C(O)c2ccccc2)cc(Cl)c1OCC
InChIInChI=1S/C20H26ClNO3/c1-4-24-18-12-15(11-17(21)20(18)25-5-2)13-22-14(3)19(23)16-9-7-6-8-10-16/h6-12,14,19,22-23H,4-5,13H2,1-3H3
InChIKeyGPNXIOHGRPOPIQ-UHFFFAOYSA-N
XLogP4.35
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylpropan-1-ol;hydrochloride
CID 2979607
(1S)-N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine
CID 29226441
(1R)-N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylethanamine
CID 51995102
2-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-1-phenylpropan-1-ol;dihydrochloride
CID 17055983
(2S)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]butan-2-amine
CID 40726533
(1S,2R)-2-[(3-chloro-5-methoxy-4-propoxyphenyl)methylamino]-1-(4-methoxyphenyl)propan-1-ol
CID 97328052
3-(3-chloro-4,5-diethoxyphenyl)-2-phenylpropanoic acid
CID 20986038
(1S)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-1-phenylethanol
CID 51987234
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylethanamine
CID 4715538
(1R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 7311622
2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 66527405
2-[(3-chloro-4,5-diethoxyphenyl)methylamino]butan-1-ol
CID 4717396

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-1-phenylpropan-1-ol?
The IUPAC name of 2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-1-phenylpropan-1-ol (CID 4727895) is 2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-1-phenylpropan-1-ol.
What is the SMILES notation for 2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-1-phenylpropan-1-ol?
The canonical SMILES for 2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-1-phenylpropan-1-ol is CCOc1cc(CNC(C)C(O)c2ccccc2)cc(Cl)c1OCC.
What is the InChIKey of 2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-1-phenylpropan-1-ol?
The InChIKey is GPNXIOHGRPOPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO3/c1-4-24-18-12-15(11-17(21)20(18)25-5-2)13-22-14(3)19(23)16-9-7-6-8-10-16/h6-12,14,19,22-23H,4-5,13H2,1-3H3.
What are the key properties of 2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-1-phenylpropan-1-ol?
2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-1-phenylpropan-1-ol has a molecular weight of 363.89 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-1-phenylpropan-1-ol is sourced from PubChem (CID 4727895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).