3-amino-1-[3-(3-methoxypropoxy)phenyl]propan-1-ol

C13H21NO3 — CID 58027516

IUPAC3-amino-1-[3-(3-methoxypropoxy)phenyl]propan-1-ol
SMILESCOCCCOc1cccc(C(O)CCN)c1
InChIInChI=1S/C13H21NO3/c1-16-8-3-9-17-12-5-2-4-11(10-12)13(15)6-7-14/h2,4-5,10,13,15H,3,6-9,14H2,1H3
InChIKeySCMCMUZZEREMHL-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.48
Rot. Bonds8

About 3-amino-1-[3-(3-methoxypropoxy)phenyl]propan-1-ol

3-amino-1-[3-(3-methoxypropoxy)phenyl]propan-1-ol (PubChem CID 58027516) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-amino-1-[3-(3-methoxypropoxy)phenyl]propan-1-ol.

Molecular Properties

Compound Name3-amino-1-[3-(3-methoxypropoxy)phenyl]propan-1-ol
PubChem CID58027516
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name3-amino-1-[3-(3-methoxypropoxy)phenyl]propan-1-ol
SMILESCOCCCOc1cccc(C(O)CCN)c1
InChIInChI=1S/C13H21NO3/c1-16-8-3-9-17-12-5-2-4-11(10-12)13(15)6-7-14/h2,4-5,10,13,15H,3,6-9,14H2,1H3
InChIKeySCMCMUZZEREMHL-UHFFFAOYSA-N
XLogP1.48
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.48
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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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-(3-methoxypropoxy)phenyl]propan-1-ol?
The IUPAC name of 3-amino-1-[3-(3-methoxypropoxy)phenyl]propan-1-ol (CID 58027516) is 3-amino-1-[3-(3-methoxypropoxy)phenyl]propan-1-ol.
What is the SMILES notation for 3-amino-1-[3-(3-methoxypropoxy)phenyl]propan-1-ol?
The canonical SMILES for 3-amino-1-[3-(3-methoxypropoxy)phenyl]propan-1-ol is COCCCOc1cccc(C(O)CCN)c1.
What is the InChIKey of 3-amino-1-[3-(3-methoxypropoxy)phenyl]propan-1-ol?
The InChIKey is SCMCMUZZEREMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-16-8-3-9-17-12-5-2-4-11(10-12)13(15)6-7-14/h2,4-5,10,13,15H,3,6-9,14H2,1H3.
What are the key properties of 3-amino-1-[3-(3-methoxypropoxy)phenyl]propan-1-ol?
3-amino-1-[3-(3-methoxypropoxy)phenyl]propan-1-ol has a molecular weight of 239.31 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(3-methoxypropoxy)phenyl]propan-1-ol is sourced from PubChem (CID 58027516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).