3-methoxypropan-1-ol;[4-(3-methoxypropylsulfanyl)phenyl]methanamine

C15H27NO3S — CID 143392646

IUPAC3-methoxypropan-1-ol;[4-(3-methoxypropylsulfanyl)phenyl]methanamine
SMILESCOCCCO.COCCCSc1ccc(CN)cc1
InChIInChI=1S/C11H17NOS.C4H10O2/c1-13-7-2-8-14-11-5-3-10(9-12)4-6-11;1-6-4-2-3-5/h3-6H,2,7-9,12H2,1H3;5H,2-4H2,1H3
InChIKeyKMRLDEQPUQCJKI-UHFFFAOYSA-N
MW301.45 g/mol
LogP2.29
Rot. Bonds9

About 3-methoxypropan-1-ol;[4-(3-methoxypropylsulfanyl)phenyl]methanamine

3-methoxypropan-1-ol;[4-(3-methoxypropylsulfanyl)phenyl]methanamine (PubChem CID 143392646) has the molecular formula C15H27NO3S and a molecular weight of 301.45 g/mol. Its IUPAC name is 3-methoxypropan-1-ol;[4-(3-methoxypropylsulfanyl)phenyl]methanamine.

Molecular Properties

Compound Name3-methoxypropan-1-ol;[4-(3-methoxypropylsulfanyl)phenyl]methanamine
PubChem CID143392646
Molecular FormulaC15H27NO3S
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC Name3-methoxypropan-1-ol;[4-(3-methoxypropylsulfanyl)phenyl]methanamine
SMILESCOCCCO.COCCCSc1ccc(CN)cc1
InChIInChI=1S/C11H17NOS.C4H10O2/c1-13-7-2-8-14-11-5-3-10(9-12)4-6-11;1-6-4-2-3-5/h3-6H,2,7-9,12H2,1H3;5H,2-4H2,1H3
InChIKeyKMRLDEQPUQCJKI-UHFFFAOYSA-N
XLogP2.29
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 52.29
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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Frequently Asked Questions

What is the IUPAC name of 3-methoxypropan-1-ol;[4-(3-methoxypropylsulfanyl)phenyl]methanamine?
The IUPAC name of 3-methoxypropan-1-ol;[4-(3-methoxypropylsulfanyl)phenyl]methanamine (CID 143392646) is 3-methoxypropan-1-ol;[4-(3-methoxypropylsulfanyl)phenyl]methanamine.
What is the SMILES notation for 3-methoxypropan-1-ol;[4-(3-methoxypropylsulfanyl)phenyl]methanamine?
The canonical SMILES for 3-methoxypropan-1-ol;[4-(3-methoxypropylsulfanyl)phenyl]methanamine is COCCCO.COCCCSc1ccc(CN)cc1.
What is the InChIKey of 3-methoxypropan-1-ol;[4-(3-methoxypropylsulfanyl)phenyl]methanamine?
The InChIKey is KMRLDEQPUQCJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS.C4H10O2/c1-13-7-2-8-14-11-5-3-10(9-12)4-6-11;1-6-4-2-3-5/h3-6H,2,7-9,12H2,1H3;5H,2-4H2,1H3.
What are the key properties of 3-methoxypropan-1-ol;[4-(3-methoxypropylsulfanyl)phenyl]methanamine?
3-methoxypropan-1-ol;[4-(3-methoxypropylsulfanyl)phenyl]methanamine has a molecular weight of 301.45 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropan-1-ol;[4-(3-methoxypropylsulfanyl)phenyl]methanamine is sourced from PubChem (CID 143392646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).