2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol;hydrochloride

C15H26ClNO3 — CID 17292093

IUPAC2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol;hydrochloride
SMILESCCOc1ccc(CNC(CC)CO)cc1OCC.Cl
InChIInChI=1S/C15H25NO3.ClH/c1-4-13(11-17)16-10-12-7-8-14(18-5-2)15(9-12)19-6-3;/h7-9,13,16-17H,4-6,10-11H2,1-3H3;1H
InChIKeyFDUGGDKQEMSXKM-UHFFFAOYSA-N
MW303.83 g/mol
LogP2.77
Rot. Bonds9

About 2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol;hydrochloride

2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol;hydrochloride (PubChem CID 17292093) has the molecular formula C15H26ClNO3 and a molecular weight of 303.83 g/mol. Its IUPAC name is 2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol;hydrochloride
PubChem CID17292093
Molecular FormulaC15H26ClNO3
Molecular Weight303.83 g/mol
Exact Mass303.16
IUPAC Name2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol;hydrochloride
SMILESCCOc1ccc(CNC(CC)CO)cc1OCC.Cl
InChIInChI=1S/C15H25NO3.ClH/c1-4-13(11-17)16-10-12-7-8-14(18-5-2)15(9-12)19-6-3;/h7-9,13,16-17H,4-6,10-11H2,1-3H3;1H
InChIKeyFDUGGDKQEMSXKM-UHFFFAOYSA-N
XLogP2.77
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 40726397
2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 4722284
2-[(4-ethoxy-3-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 2987537
(2S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butan-1-ol
CID 7993249
2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]butan-1-ol;hydrochloride
CID 17290191
2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 17054960
(2S)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 29186799
(2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]butan-1-ol
CID 40726401
(2S)-2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 23623616
N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-3-amine;oxalic acid
CID 17365870
2-[(3,4-diethoxyphenyl)methylamino]-3-hydroxypropanoic acid
CID 82364737
2-[(3,4-diethoxyphenyl)methylamino]ethanol;hydrochloride
CID 17291954

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol;hydrochloride?
The IUPAC name of 2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol;hydrochloride (CID 17292093) is 2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol;hydrochloride.
What is the SMILES notation for 2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol;hydrochloride?
The canonical SMILES for 2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol;hydrochloride is CCOc1ccc(CNC(CC)CO)cc1OCC.Cl.
What is the InChIKey of 2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol;hydrochloride?
The InChIKey is FDUGGDKQEMSXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3.ClH/c1-4-13(11-17)16-10-12-7-8-14(18-5-2)15(9-12)19-6-3;/h7-9,13,16-17H,4-6,10-11H2,1-3H3;1H.
What are the key properties of 2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol;hydrochloride?
2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol;hydrochloride has a molecular weight of 303.83 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol;hydrochloride is sourced from PubChem (CID 17292093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).