ethane;N-methylpyrrolidin-3-amine;N-methylsulfanyl-1-propan-2-ylpiperidin-3-amine

C18H44N4S — CID 171069070

IUPACethane;N-methylpyrrolidin-3-amine;N-methylsulfanyl-1-propan-2-ylpiperidin-3-amine
SMILESCC.CC.CNC1CCNC1.CSNC1CCCN(C(C)C)C1
InChIInChI=1S/C9H20N2S.C5H12N2.2C2H6/c1-8(2)11-6-4-5-9(7-11)10-12-3;1-6-5-2-3-7-4-5;2*1-2/h8-10H,4-7H2,1-3H3;5-7H,2-4H2,1H3;2*1-2H3
InChIKeyQKOZWHSGDXPLDZ-UHFFFAOYSA-N
MW348.65 g/mol
LogP3.35
Rot. Bonds4

About ethane;N-methylpyrrolidin-3-amine;N-methylsulfanyl-1-propan-2-ylpiperidin-3-amine

ethane;N-methylpyrrolidin-3-amine;N-methylsulfanyl-1-propan-2-ylpiperidin-3-amine (PubChem CID 171069070) has the molecular formula C18H44N4S and a molecular weight of 348.65 g/mol. Its IUPAC name is ethane;N-methylpyrrolidin-3-amine;N-methylsulfanyl-1-propan-2-ylpiperidin-3-amine.

Molecular Properties

Compound Nameethane;N-methylpyrrolidin-3-amine;N-methylsulfanyl-1-propan-2-ylpiperidin-3-amine
PubChem CID171069070
Molecular FormulaC18H44N4S
Molecular Weight348.65 g/mol
Exact Mass348.33
IUPAC Nameethane;N-methylpyrrolidin-3-amine;N-methylsulfanyl-1-propan-2-ylpiperidin-3-amine
SMILESCC.CC.CNC1CCNC1.CSNC1CCCN(C(C)C)C1
InChIInChI=1S/C9H20N2S.C5H12N2.2C2H6/c1-8(2)11-6-4-5-9(7-11)10-12-3;1-6-5-2-3-7-4-5;2*1-2/h8-10H,4-7H2,1-3H3;5-7H,2-4H2,1H3;2*1-2H3
InChIKeyQKOZWHSGDXPLDZ-UHFFFAOYSA-N
XLogP3.35
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.65
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N-methylpyrrolidin-3-amine;N-methylsulfanyl-1-propan-2-ylpiperidin-3-amine?
The IUPAC name of ethane;N-methylpyrrolidin-3-amine;N-methylsulfanyl-1-propan-2-ylpiperidin-3-amine (CID 171069070) is ethane;N-methylpyrrolidin-3-amine;N-methylsulfanyl-1-propan-2-ylpiperidin-3-amine.
What is the SMILES notation for ethane;N-methylpyrrolidin-3-amine;N-methylsulfanyl-1-propan-2-ylpiperidin-3-amine?
The canonical SMILES for ethane;N-methylpyrrolidin-3-amine;N-methylsulfanyl-1-propan-2-ylpiperidin-3-amine is CC.CC.CNC1CCNC1.CSNC1CCCN(C(C)C)C1.
What is the InChIKey of ethane;N-methylpyrrolidin-3-amine;N-methylsulfanyl-1-propan-2-ylpiperidin-3-amine?
The InChIKey is QKOZWHSGDXPLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2S.C5H12N2.2C2H6/c1-8(2)11-6-4-5-9(7-11)10-12-3;1-6-5-2-3-7-4-5;2*1-2/h8-10H,4-7H2,1-3H3;5-7H,2-4H2,1H3;2*1-2H3.
What are the key properties of ethane;N-methylpyrrolidin-3-amine;N-methylsulfanyl-1-propan-2-ylpiperidin-3-amine?
ethane;N-methylpyrrolidin-3-amine;N-methylsulfanyl-1-propan-2-ylpiperidin-3-amine has a molecular weight of 348.65 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methylpyrrolidin-3-amine;N-methylsulfanyl-1-propan-2-ylpiperidin-3-amine is sourced from PubChem (CID 171069070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).