3-[2-[(1-benzylpiperidin-4-yl)amino]ethylsulfanyl]propan-1-ol

C17H28N2OS — CID 103699229

IUPAC3-[2-[(1-benzylpiperidin-4-yl)amino]ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H28N2OS/c20-12-4-13-21-14-9-18-17-7-10-19(11-8-17)15-16-5-2-1-3-6-16/h1-3,5-6,17-18,20H,4,7-15H2
InChIKeyWMDZLCMYLNDWNK-UHFFFAOYSA-N
MW308.49 g/mol
LogP2.36
Rot. Bonds9

About 3-[2-[(1-benzylpiperidin-4-yl)amino]ethylsulfanyl]propan-1-ol

3-[2-[(1-benzylpiperidin-4-yl)amino]ethylsulfanyl]propan-1-ol (PubChem CID 103699229) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is 3-[2-[(1-benzylpiperidin-4-yl)amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(1-benzylpiperidin-4-yl)amino]ethylsulfanyl]propan-1-ol
PubChem CID103699229
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name3-[2-[(1-benzylpiperidin-4-yl)amino]ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H28N2OS/c20-12-4-13-21-14-9-18-17-7-10-19(11-8-17)15-16-5-2-1-3-6-16/h1-3,5-6,17-18,20H,4,7-15H2
InChIKeyWMDZLCMYLNDWNK-UHFFFAOYSA-N
XLogP2.36
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 52.36
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

1-benzyl-N-butylpiperidin-4-amine
CID 11253643
1-benzyl-N-(2-methylsulfanylethyl)pyrrolidin-3-amine
CID 60694335
1-benzyl-N-(4-methylpentyl)piperidin-4-amine
CID 60744361
1-benzyl-N-(2-prop-2-enylsulfanylethyl)pyrrolidin-3-amine
CID 103709840
1-benzyl-N-(4-ethoxybutyl)piperidin-4-amine
CID 167246336
1-benzyl-N-(2-methylsulfinylethyl)piperidin-4-amine
CID 115654108
1-benzyl-N-methylpiperidin-4-amine
CID 4136128
1-benzyl-N-(1,3-dioxolan-2-ylmethyl)piperidin-4-amine
CID 69192482
1-benzyl-N-[2-(2-methylprop-2-enoxy)ethyl]piperidin-4-amine
CID 115699248
2-[(1-benzylpiperidin-4-yl)amino]-1-cyclopropylethanol
CID 63294565
N'-[(3S)-1-benzylpyrrolidin-3-yl]propane-1,3-diamine
CID 54251680
6-[[1-(2-phenylethyl)pyrrolidin-3-yl]amino]hexan-1-ol
CID 103922220

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-benzylpiperidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[(1-benzylpiperidin-4-yl)amino]ethylsulfanyl]propan-1-ol (CID 103699229) is 3-[2-[(1-benzylpiperidin-4-yl)amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[(1-benzylpiperidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[(1-benzylpiperidin-4-yl)amino]ethylsulfanyl]propan-1-ol is OCCCSCCNC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-[2-[(1-benzylpiperidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
The InChIKey is WMDZLCMYLNDWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c20-12-4-13-21-14-9-18-17-7-10-19(11-8-17)15-16-5-2-1-3-6-16/h1-3,5-6,17-18,20H,4,7-15H2.
What are the key properties of 3-[2-[(1-benzylpiperidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
3-[2-[(1-benzylpiperidin-4-yl)amino]ethylsulfanyl]propan-1-ol has a molecular weight of 308.49 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-benzylpiperidin-4-yl)amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 103699229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).