3-[2-(azepan-4-ylamino)ethylsulfanyl]propan-1-ol

C11H24N2OS — CID 106309417

IUPAC3-[2-(azepan-4-ylamino)ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNC1CCCNCC1
InChIInChI=1S/C11H24N2OS/c14-8-2-9-15-10-7-13-11-3-1-5-12-6-4-11/h11-14H,1-10H2
InChIKeyKLKBQHXZEAIGPS-UHFFFAOYSA-N
MW232.39 g/mol
LogP0.83
Rot. Bonds7

About 3-[2-(azepan-4-ylamino)ethylsulfanyl]propan-1-ol

3-[2-(azepan-4-ylamino)ethylsulfanyl]propan-1-ol (PubChem CID 106309417) has the molecular formula C11H24N2OS and a molecular weight of 232.39 g/mol. Its IUPAC name is 3-[2-(azepan-4-ylamino)ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-(azepan-4-ylamino)ethylsulfanyl]propan-1-ol
PubChem CID106309417
Molecular FormulaC11H24N2OS
Molecular Weight232.39 g/mol
Exact Mass232.16
IUPAC Name3-[2-(azepan-4-ylamino)ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNC1CCCNCC1
InChIInChI=1S/C11H24N2OS/c14-8-2-9-15-10-7-13-11-3-1-5-12-6-4-11/h11-14H,1-10H2
InChIKeyKLKBQHXZEAIGPS-UHFFFAOYSA-N
XLogP0.83
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(piperidin-3-ylamino)ethylsulfanyl]propan-1-ol
CID 106309561
5-(azepan-4-ylamino)pentan-1-ol
CID 107316728
3-(2-piperidin-3-ylethylsulfanyl)propan-1-ol
CID 66126809
3-[2-[(2-pyrrolidin-2-ylcyclohexyl)amino]ethylsulfanyl]propan-1-ol
CID 106309489
trans-(1S,2S)-2-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexan-1-ol
CID 106310392
4-(azepan-4-ylamino)butan-2-ol
CID 103982285
trans-(1S,2S)-2-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclopentan-1-ol
CID 106310200
3-[2-[(2-cyclohexylcyclohexyl)amino]ethylsulfanyl]propan-1-ol
CID 106309376
3-[2-(pyrrolidin-2-ylmethylamino)ethylsulfanyl]propan-1-ol
CID 106309461
N-[2-(azepan-4-ylamino)ethyl]acetamide
CID 103980758
N-(2-pentylsulfanylethyl)cyclopentanamine
CID 107756998
N-(2,2-difluoroethyl)azepan-4-amine
CID 84656479

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-4-ylamino)ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-(azepan-4-ylamino)ethylsulfanyl]propan-1-ol (CID 106309417) is 3-[2-(azepan-4-ylamino)ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-(azepan-4-ylamino)ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-(azepan-4-ylamino)ethylsulfanyl]propan-1-ol is OCCCSCCNC1CCCNCC1.
What is the InChIKey of 3-[2-(azepan-4-ylamino)ethylsulfanyl]propan-1-ol?
The InChIKey is KLKBQHXZEAIGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2OS/c14-8-2-9-15-10-7-13-11-3-1-5-12-6-4-11/h11-14H,1-10H2.
What are the key properties of 3-[2-(azepan-4-ylamino)ethylsulfanyl]propan-1-ol?
3-[2-(azepan-4-ylamino)ethylsulfanyl]propan-1-ol has a molecular weight of 232.39 g/mol, XLogP of 0.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-4-ylamino)ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106309417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).