3-[(2-heptoxy-3-methoxyphenyl)methylamino]propan-1-ol

C18H31NO3 — CID 54849124

IUPAC3-[(2-heptoxy-3-methoxyphenyl)methylamino]propan-1-ol
SMILESCCCCCCCOc1c(CNCCCO)cccc1OC
InChIInChI=1S/C18H31NO3/c1-3-4-5-6-7-14-22-18-16(15-19-12-9-13-20)10-8-11-17(18)21-2/h8,10-11,19-20H,3-7,9,12-15H2,1-2H3
InChIKeyAQVPRWDNEVTZAI-UHFFFAOYSA-N
MW309.45 g/mol
LogP3.52
Rot. Bonds13

About 3-[(2-heptoxy-3-methoxyphenyl)methylamino]propan-1-ol

3-[(2-heptoxy-3-methoxyphenyl)methylamino]propan-1-ol (PubChem CID 54849124) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is 3-[(2-heptoxy-3-methoxyphenyl)methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[(2-heptoxy-3-methoxyphenyl)methylamino]propan-1-ol
PubChem CID54849124
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name3-[(2-heptoxy-3-methoxyphenyl)methylamino]propan-1-ol
SMILESCCCCCCCOc1c(CNCCCO)cccc1OC
InChIInChI=1S/C18H31NO3/c1-3-4-5-6-7-14-22-18-16(15-19-12-9-13-20)10-8-11-17(18)21-2/h8,10-11,19-20H,3-7,9,12-15H2,1-2H3
InChIKeyAQVPRWDNEVTZAI-UHFFFAOYSA-N
XLogP3.52
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.52
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

N-[(2-hexoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805393
N-[(3-methoxy-2-octoxyphenyl)methyl]propan-1-amine
CID 54804925
N-[[3-methoxy-2-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine
CID 54847674
N-[(3-methoxy-2-pentoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804480
N-[[2-(2-ethoxyethoxy)-3-methoxyphenyl]methyl]octan-1-amine
CID 54807521
5-[(2,3-dimethoxyphenyl)methylamino]pentan-1-ol
CID 17206697
(3-methoxy-2-nonoxyphenyl)methanol
CID 43471510
1-(3-methoxy-2-octoxyphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 54803574
5-[2-ethoxy-6-(propylaminomethyl)phenoxy]pentan-1-ol
CID 62229697
N-[(2-hexoxy-3-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63487393
N-[(3-methoxy-2-pentoxyphenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 54807813
N-[[3-methoxy-2-(2-phenoxyethoxy)phenyl]methyl]butan-1-amine
CID 54805198

Frequently Asked Questions

What is the IUPAC name of 3-[(2-heptoxy-3-methoxyphenyl)methylamino]propan-1-ol?
The IUPAC name of 3-[(2-heptoxy-3-methoxyphenyl)methylamino]propan-1-ol (CID 54849124) is 3-[(2-heptoxy-3-methoxyphenyl)methylamino]propan-1-ol.
What is the SMILES notation for 3-[(2-heptoxy-3-methoxyphenyl)methylamino]propan-1-ol?
The canonical SMILES for 3-[(2-heptoxy-3-methoxyphenyl)methylamino]propan-1-ol is CCCCCCCOc1c(CNCCCO)cccc1OC.
What is the InChIKey of 3-[(2-heptoxy-3-methoxyphenyl)methylamino]propan-1-ol?
The InChIKey is AQVPRWDNEVTZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3/c1-3-4-5-6-7-14-22-18-16(15-19-12-9-13-20)10-8-11-17(18)21-2/h8,10-11,19-20H,3-7,9,12-15H2,1-2H3.
What are the key properties of 3-[(2-heptoxy-3-methoxyphenyl)methylamino]propan-1-ol?
3-[(2-heptoxy-3-methoxyphenyl)methylamino]propan-1-ol has a molecular weight of 309.45 g/mol, XLogP of 3.52, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-heptoxy-3-methoxyphenyl)methylamino]propan-1-ol is sourced from PubChem (CID 54849124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).