2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol;hydrochloride

C21H30ClNO3 — CID 17054714

IUPAC2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol;hydrochloride
SMILESCCOc1cccc(CNC(CC)CO)c1OCc1ccc(C)cc1.Cl
InChIInChI=1S/C21H29NO3.ClH/c1-4-19(14-23)22-13-18-7-6-8-20(24-5-2)21(18)25-15-17-11-9-16(3)10-12-17;/h6-12,19,22-23H,4-5,13-15H2,1-3H3;1H
InChIKeyAICVGAJNBQEUEE-UHFFFAOYSA-N
MW379.93 g/mol
LogP4.26
Rot. Bonds10

About 2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol;hydrochloride

2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol;hydrochloride (PubChem CID 17054714) has the molecular formula C21H30ClNO3 and a molecular weight of 379.93 g/mol. Its IUPAC name is 2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol;hydrochloride
PubChem CID17054714
Molecular FormulaC21H30ClNO3
Molecular Weight379.93 g/mol
Exact Mass379.19
IUPAC Name2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol;hydrochloride
SMILESCCOc1cccc(CNC(CC)CO)c1OCc1ccc(C)cc1.Cl
InChIInChI=1S/C21H29NO3.ClH/c1-4-19(14-23)22-13-18-7-6-8-20(24-5-2)21(18)25-15-17-11-9-16(3)10-12-17;/h6-12,19,22-23H,4-5,13-15H2,1-3H3;1H
InChIKeyAICVGAJNBQEUEE-UHFFFAOYSA-N
XLogP4.26
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.93
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 29186553
2-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 17054600
2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethanol
CID 6472106
2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 4722183
2-[2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17054772
2-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]butan-1-ol
CID 4716006
(2S)-2-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 40726440
(2S)-2-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 51988439
2-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 66533020
(2S)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 29186799
2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 17054960
N-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 17054761

Frequently Asked Questions

What is the IUPAC name of 2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol;hydrochloride?
The IUPAC name of 2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol;hydrochloride (CID 17054714) is 2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol;hydrochloride.
What is the SMILES notation for 2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol;hydrochloride?
The canonical SMILES for 2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol;hydrochloride is CCOc1cccc(CNC(CC)CO)c1OCc1ccc(C)cc1.Cl.
What is the InChIKey of 2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol;hydrochloride?
The InChIKey is AICVGAJNBQEUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3.ClH/c1-4-19(14-23)22-13-18-7-6-8-20(24-5-2)21(18)25-15-17-11-9-16(3)10-12-17;/h6-12,19,22-23H,4-5,13-15H2,1-3H3;1H.
What are the key properties of 2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol;hydrochloride?
2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol;hydrochloride has a molecular weight of 379.93 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol;hydrochloride is sourced from PubChem (CID 17054714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).