2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]butan-1-ol

C20H26ClNO3 — CID 4722188

IUPAC2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]butan-1-ol
SMILESCCOc1cc(CNC(CC)CO)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C20H26ClNO3/c1-3-17(13-23)22-12-16-10-18(21)20(19(11-16)24-4-2)25-14-15-8-6-5-7-9-15/h5-11,17,22-23H,3-4,12-14H2,1-2H3
InChIKeyNCRQKIDEBDZCKR-UHFFFAOYSA-N
MW363.89 g/mol
LogP4.18
Rot. Bonds10

About 2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]butan-1-ol

2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]butan-1-ol (PubChem CID 4722188) has the molecular formula C20H26ClNO3 and a molecular weight of 363.89 g/mol. Its IUPAC name is 2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]butan-1-ol.

Molecular Properties

Compound Name2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]butan-1-ol
PubChem CID4722188
Molecular FormulaC20H26ClNO3
Molecular Weight363.89 g/mol
Exact Mass363.16
IUPAC Name2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]butan-1-ol
SMILESCCOc1cc(CNC(CC)CO)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C20H26ClNO3/c1-3-17(13-23)22-12-16-10-18(21)20(19(11-16)24-4-2)25-14-15-8-6-5-7-9-15/h5-11,17,22-23H,3-4,12-14H2,1-2H3
InChIKeyNCRQKIDEBDZCKR-UHFFFAOYSA-N
XLogP4.18
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 51995108
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
(2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 27236206
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 4716038
2-[3-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17214142
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210496
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]butan-1-amine;hydrochloride
CID 17289469
2-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid
CID 66528734
(2R)-2-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 27236210
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17288906

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]butan-1-ol?
The IUPAC name of 2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]butan-1-ol (CID 4722188) is 2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]butan-1-ol.
What is the SMILES notation for 2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]butan-1-ol?
The canonical SMILES for 2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]butan-1-ol is CCOc1cc(CNC(CC)CO)cc(Cl)c1OCc1ccccc1.
What is the InChIKey of 2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]butan-1-ol?
The InChIKey is NCRQKIDEBDZCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO3/c1-3-17(13-23)22-12-16-10-18(21)20(19(11-16)24-4-2)25-14-15-8-6-5-7-9-15/h5-11,17,22-23H,3-4,12-14H2,1-2H3.
What are the key properties of 2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]butan-1-ol?
2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]butan-1-ol has a molecular weight of 363.89 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]butan-1-ol is sourced from PubChem (CID 4722188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).