5-[(3,4-diethoxyphenyl)methylamino]pentan-1-ol;hydrochloride

C16H28ClNO3 — CID 17211681

IUPAC5-[(3,4-diethoxyphenyl)methylamino]pentan-1-ol;hydrochloride
SMILESCCOc1ccc(CNCCCCCO)cc1OCC.Cl
InChIInChI=1S/C16H27NO3.ClH/c1-3-19-15-9-8-14(12-16(15)20-4-2)13-17-10-6-5-7-11-18;/h8-9,12,17-18H,3-7,10-11,13H2,1-2H3;1H
InChIKeyJCUHRORGBMFOMT-UHFFFAOYSA-N
MW317.86 g/mol
LogP3.16
Rot. Bonds11

About 5-[(3,4-diethoxyphenyl)methylamino]pentan-1-ol;hydrochloride

5-[(3,4-diethoxyphenyl)methylamino]pentan-1-ol;hydrochloride (PubChem CID 17211681) has the molecular formula C16H28ClNO3 and a molecular weight of 317.86 g/mol. Its IUPAC name is 5-[(3,4-diethoxyphenyl)methylamino]pentan-1-ol;hydrochloride.

Molecular Properties

Compound Name5-[(3,4-diethoxyphenyl)methylamino]pentan-1-ol;hydrochloride
PubChem CID17211681
Molecular FormulaC16H28ClNO3
Molecular Weight317.86 g/mol
Exact Mass317.18
IUPAC Name5-[(3,4-diethoxyphenyl)methylamino]pentan-1-ol;hydrochloride
SMILESCCOc1ccc(CNCCCCCO)cc1OCC.Cl
InChIInChI=1S/C16H27NO3.ClH/c1-3-19-15-9-8-14(12-16(15)20-4-2)13-17-10-6-5-7-11-18;/h8-9,12,17-18H,3-7,10-11,13H2,1-2H3;1H
InChIKeyJCUHRORGBMFOMT-UHFFFAOYSA-N
XLogP3.16
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.86
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-ethoxy-3-methoxyphenyl)methylamino]pentan-1-ol
CID 17206733
6-[(3-ethoxy-4-methoxyphenyl)methylamino]hexan-1-ol
CID 103924096
2-[(3,4-diethoxyphenyl)methylamino]ethanol;hydrochloride
CID 17291954
4-[2-ethoxy-4-[(2-methoxyethylamino)methyl]phenoxy]butan-1-ol
CID 63056902
2-[(3-ethoxy-4-pentoxyphenyl)methylamino]ethanol
CID 92921241
3-[2-(3,4-diethoxyphenyl)ethylamino]propan-1-ol
CID 82097746
N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-1-amine
CID 4717536
2-[4-[[3-(dibutylamino)propylamino]methyl]-2-ethoxyphenoxy]ethanol
CID 29242019
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine;hydrochloride
CID 17331216
5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]pentan-1-ol;hydrochloride
CID 17211553
5-[(3-ethoxyphenyl)methylamino]pentan-1-ol
CID 17206726
5-[(3-bromo-4,5-diethoxyphenyl)methylamino]pentan-1-ol
CID 17211678

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-diethoxyphenyl)methylamino]pentan-1-ol;hydrochloride?
The IUPAC name of 5-[(3,4-diethoxyphenyl)methylamino]pentan-1-ol;hydrochloride (CID 17211681) is 5-[(3,4-diethoxyphenyl)methylamino]pentan-1-ol;hydrochloride.
What is the SMILES notation for 5-[(3,4-diethoxyphenyl)methylamino]pentan-1-ol;hydrochloride?
The canonical SMILES for 5-[(3,4-diethoxyphenyl)methylamino]pentan-1-ol;hydrochloride is CCOc1ccc(CNCCCCCO)cc1OCC.Cl.
What is the InChIKey of 5-[(3,4-diethoxyphenyl)methylamino]pentan-1-ol;hydrochloride?
The InChIKey is JCUHRORGBMFOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3.ClH/c1-3-19-15-9-8-14(12-16(15)20-4-2)13-17-10-6-5-7-11-18;/h8-9,12,17-18H,3-7,10-11,13H2,1-2H3;1H.
What are the key properties of 5-[(3,4-diethoxyphenyl)methylamino]pentan-1-ol;hydrochloride?
5-[(3,4-diethoxyphenyl)methylamino]pentan-1-ol;hydrochloride has a molecular weight of 317.86 g/mol, XLogP of 3.16, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-diethoxyphenyl)methylamino]pentan-1-ol;hydrochloride is sourced from PubChem (CID 17211681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).