(6R)-N,6-dimethyl-5-(3-methylsulfanylpropyl)-N-propyloctan-1-amine

C17H37NS — CID 163436500

IUPAC(6R)-N,6-dimethyl-5-(3-methylsulfanylpropyl)-N-propyloctan-1-amine
SMILESCCCN(C)CCCCC(CCCSC)[C@H](C)CC
InChIInChI=1S/C17H37NS/c1-6-13-18(4)14-9-8-11-17(16(3)7-2)12-10-15-19-5/h16-17H,6-15H2,1-5H3/t16-,17?/m1/s1
InChIKeyAUYFRSJGRCWXIC-TZHYSIJRSA-N
MW287.56 g/mol
LogP5.30
Rot. Bonds13

About (6R)-N,6-dimethyl-5-(3-methylsulfanylpropyl)-N-propyloctan-1-amine

(6R)-N,6-dimethyl-5-(3-methylsulfanylpropyl)-N-propyloctan-1-amine (PubChem CID 163436500) has the molecular formula C17H37NS and a molecular weight of 287.56 g/mol. Its IUPAC name is (6R)-N,6-dimethyl-5-(3-methylsulfanylpropyl)-N-propyloctan-1-amine.

Molecular Properties

Compound Name(6R)-N,6-dimethyl-5-(3-methylsulfanylpropyl)-N-propyloctan-1-amine
PubChem CID163436500
Molecular FormulaC17H37NS
Molecular Weight287.56 g/mol
Exact Mass287.26
IUPAC Name(6R)-N,6-dimethyl-5-(3-methylsulfanylpropyl)-N-propyloctan-1-amine
SMILESCCCN(C)CCCCC(CCCSC)[C@H](C)CC
InChIInChI=1S/C17H37NS/c1-6-13-18(4)14-9-8-11-17(16(3)7-2)12-10-15-19-5/h16-17H,6-15H2,1-5H3/t16-,17?/m1/s1
InChIKeyAUYFRSJGRCWXIC-TZHYSIJRSA-N
XLogP5.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.56
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (6R)-N,6-dimethyl-5-(3-methylsulfanylpropyl)-N-propyloctan-1-amine?
The IUPAC name of (6R)-N,6-dimethyl-5-(3-methylsulfanylpropyl)-N-propyloctan-1-amine (CID 163436500) is (6R)-N,6-dimethyl-5-(3-methylsulfanylpropyl)-N-propyloctan-1-amine.
What is the SMILES notation for (6R)-N,6-dimethyl-5-(3-methylsulfanylpropyl)-N-propyloctan-1-amine?
The canonical SMILES for (6R)-N,6-dimethyl-5-(3-methylsulfanylpropyl)-N-propyloctan-1-amine is CCCN(C)CCCCC(CCCSC)[C@H](C)CC.
What is the InChIKey of (6R)-N,6-dimethyl-5-(3-methylsulfanylpropyl)-N-propyloctan-1-amine?
The InChIKey is AUYFRSJGRCWXIC-TZHYSIJRSA-N. The full InChI is InChI=1S/C17H37NS/c1-6-13-18(4)14-9-8-11-17(16(3)7-2)12-10-15-19-5/h16-17H,6-15H2,1-5H3/t16-,17?/m1/s1.
What are the key properties of (6R)-N,6-dimethyl-5-(3-methylsulfanylpropyl)-N-propyloctan-1-amine?
(6R)-N,6-dimethyl-5-(3-methylsulfanylpropyl)-N-propyloctan-1-amine has a molecular weight of 287.56 g/mol, XLogP of 5.30, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N,6-dimethyl-5-(3-methylsulfanylpropyl)-N-propyloctan-1-amine is sourced from PubChem (CID 163436500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).