2-[4-[(3-butoxypropylamino)methyl]-2-methoxyphenoxy]ethanol;hydrochloride

C17H30ClNO4 — CID 17207962

IUPAC2-[4-[(3-butoxypropylamino)methyl]-2-methoxyphenoxy]ethanol;hydrochloride
SMILESCCCCOCCCNCc1ccc(OCCO)c(OC)c1.Cl
InChIInChI=1S/C17H29NO4.ClH/c1-3-4-10-21-11-5-8-18-14-15-6-7-16(22-12-9-19)17(13-15)20-2;/h6-7,13,18-19H,3-5,8-12,14H2,1-2H3;1H
InChIKeyMOASKVUMYUUBLQ-UHFFFAOYSA-N
MW347.88 g/mol
LogP2.78
Rot. Bonds13

About 2-[4-[(3-butoxypropylamino)methyl]-2-methoxyphenoxy]ethanol;hydrochloride

2-[4-[(3-butoxypropylamino)methyl]-2-methoxyphenoxy]ethanol;hydrochloride (PubChem CID 17207962) has the molecular formula C17H30ClNO4 and a molecular weight of 347.88 g/mol. Its IUPAC name is 2-[4-[(3-butoxypropylamino)methyl]-2-methoxyphenoxy]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[4-[(3-butoxypropylamino)methyl]-2-methoxyphenoxy]ethanol;hydrochloride
PubChem CID17207962
Molecular FormulaC17H30ClNO4
Molecular Weight347.88 g/mol
Exact Mass347.19
IUPAC Name2-[4-[(3-butoxypropylamino)methyl]-2-methoxyphenoxy]ethanol;hydrochloride
SMILESCCCCOCCCNCc1ccc(OCCO)c(OC)c1.Cl
InChIInChI=1S/C17H29NO4.ClH/c1-3-4-10-21-11-5-8-18-14-15-6-7-16(22-12-9-19)17(13-15)20-2;/h6-7,13,18-19H,3-5,8-12,14H2,1-2H3;1H
InChIKeyMOASKVUMYUUBLQ-UHFFFAOYSA-N
XLogP2.78
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.88
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-butoxy-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 17207562
2-[4-[[3-(dibutylamino)propylamino]methyl]-2-methoxyphenoxy]ethanol;dihydrochloride
CID 17214902
N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805178
3-methoxy-N-[(3-methoxy-4-pentoxyphenyl)methyl]propan-1-amine
CID 54849470
2-[(3-methoxy-4-propoxyphenyl)methylamino]ethanol
CID 29225754
N-[(4-heptoxy-3-methoxyphenyl)methyl]propan-1-amine
CID 43278628
N-[(3-methoxy-4-octoxyphenyl)methyl]propan-1-amine
CID 54804945
N-[(3-methoxy-4-nonoxyphenyl)methyl]propan-1-amine
CID 83951182
N-[(4-butoxy-3-methoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804537
3-[[3-(butoxymethyl)-4-methoxyphenyl]methylamino]propan-1-ol
CID 90741984
[4-(2-butoxyethoxy)-3-methoxyphenyl]methanol
CID 61035977
2-[3-[(4-butoxyphenyl)methylamino]propoxy]ethanol
CID 103992724

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-butoxypropylamino)methyl]-2-methoxyphenoxy]ethanol;hydrochloride?
The IUPAC name of 2-[4-[(3-butoxypropylamino)methyl]-2-methoxyphenoxy]ethanol;hydrochloride (CID 17207962) is 2-[4-[(3-butoxypropylamino)methyl]-2-methoxyphenoxy]ethanol;hydrochloride.
What is the SMILES notation for 2-[4-[(3-butoxypropylamino)methyl]-2-methoxyphenoxy]ethanol;hydrochloride?
The canonical SMILES for 2-[4-[(3-butoxypropylamino)methyl]-2-methoxyphenoxy]ethanol;hydrochloride is CCCCOCCCNCc1ccc(OCCO)c(OC)c1.Cl.
What is the InChIKey of 2-[4-[(3-butoxypropylamino)methyl]-2-methoxyphenoxy]ethanol;hydrochloride?
The InChIKey is MOASKVUMYUUBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4.ClH/c1-3-4-10-21-11-5-8-18-14-15-6-7-16(22-12-9-19)17(13-15)20-2;/h6-7,13,18-19H,3-5,8-12,14H2,1-2H3;1H.
What are the key properties of 2-[4-[(3-butoxypropylamino)methyl]-2-methoxyphenoxy]ethanol;hydrochloride?
2-[4-[(3-butoxypropylamino)methyl]-2-methoxyphenoxy]ethanol;hydrochloride has a molecular weight of 347.88 g/mol, XLogP of 2.78, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-butoxypropylamino)methyl]-2-methoxyphenoxy]ethanol;hydrochloride is sourced from PubChem (CID 17207962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).