2-[(4-ethoxy-3-methoxyphenyl)methylamino]butan-1-ol;hydrochloride

C14H24ClNO3 — CID 2987537

IUPAC2-[(4-ethoxy-3-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
SMILESCCOc1ccc(CNC(CC)CO)cc1OC.Cl
InChIInChI=1S/C14H23NO3.ClH/c1-4-12(10-16)15-9-11-6-7-13(18-5-2)14(8-11)17-3;/h6-8,12,15-16H,4-5,9-10H2,1-3H3;1H
InChIKeyKZIZLWHSZRIZEZ-UHFFFAOYSA-N
MW289.80 g/mol
LogP2.38
Rot. Bonds8

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

2-[(4-ethoxy-3-methoxyphenyl)methylamino]butan-1-ol;hydrochloride (PubChem CID 2987537) has the molecular formula C14H24ClNO3 and a molecular weight of 289.80 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-methoxyphenyl)methylamino]butan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-[(4-ethoxy-3-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
PubChem CID2987537
Molecular FormulaC14H24ClNO3
Molecular Weight289.80 g/mol
Exact Mass289.14
IUPAC Name2-[(4-ethoxy-3-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
SMILESCCOc1ccc(CNC(CC)CO)cc1OC.Cl
InChIInChI=1S/C14H23NO3.ClH/c1-4-12(10-16)15-9-11-6-7-13(18-5-2)14(8-11)17-3;/h6-8,12,15-16H,4-5,9-10H2,1-3H3;1H
InChIKeyKZIZLWHSZRIZEZ-UHFFFAOYSA-N
XLogP2.38
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.80
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 17292093
(2S)-2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 23623616
2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 4722284
(2S)-2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 40726397
(2S)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]butan-1-ol
CID 28724580
(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-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol;hydrochloride
CID 17293782
2-[[4-(2-hydroxy-2-phenylethoxy)-3-methoxyphenyl]methylamino]butan-1-ol;hydrochloride
CID 2987379
(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
2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 4719355

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3-methoxyphenyl)methylamino]butan-1-ol;hydrochloride?
The IUPAC name of 2-[(4-ethoxy-3-methoxyphenyl)methylamino]butan-1-ol;hydrochloride (CID 2987537) is 2-[(4-ethoxy-3-methoxyphenyl)methylamino]butan-1-ol;hydrochloride.
What is the SMILES notation for 2-[(4-ethoxy-3-methoxyphenyl)methylamino]butan-1-ol;hydrochloride?
The canonical SMILES for 2-[(4-ethoxy-3-methoxyphenyl)methylamino]butan-1-ol;hydrochloride is CCOc1ccc(CNC(CC)CO)cc1OC.Cl.
What is the InChIKey of 2-[(4-ethoxy-3-methoxyphenyl)methylamino]butan-1-ol;hydrochloride?
The InChIKey is KZIZLWHSZRIZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3.ClH/c1-4-12(10-16)15-9-11-6-7-13(18-5-2)14(8-11)17-3;/h6-8,12,15-16H,4-5,9-10H2,1-3H3;1H.
What are the key properties of 2-[(4-ethoxy-3-methoxyphenyl)methylamino]butan-1-ol;hydrochloride?
2-[(4-ethoxy-3-methoxyphenyl)methylamino]butan-1-ol;hydrochloride has a molecular weight of 289.80 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3-methoxyphenyl)methylamino]butan-1-ol;hydrochloride is sourced from PubChem (CID 2987537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).