(2R)-2-ethyl-2,4-dimethyl-6-methylidene-N-[2-(2-methylsulfanylcyclopropyl)ethyl]octan-1-amine

C19H37NS — CID 155022367

IUPAC(2R)-2-ethyl-2,4-dimethyl-6-methylidene-N-[2-(2-methylsulfanylcyclopropyl)ethyl]octan-1-amine
SMILESC=C(CC)CC(C)C[C@@](C)(CC)CNCCC1CC1SC
InChIInChI=1S/C19H37NS/c1-7-15(3)11-16(4)13-19(5,8-2)14-20-10-9-17-12-18(17)21-6/h16-18,20H,3,7-14H2,1-2,4-6H3/t16?,17?,18?,19-/m1/s1
InChIKeyNUQUXERQVDITJE-GLCUGAKSSA-N
MW311.58 g/mol
LogP5.52
Rot. Bonds12

About (2R)-2-ethyl-2,4-dimethyl-6-methylidene-N-[2-(2-methylsulfanylcyclopropyl)ethyl]octan-1-amine

(2R)-2-ethyl-2,4-dimethyl-6-methylidene-N-[2-(2-methylsulfanylcyclopropyl)ethyl]octan-1-amine (PubChem CID 155022367) has the molecular formula C19H37NS and a molecular weight of 311.58 g/mol. Its IUPAC name is (2R)-2-ethyl-2,4-dimethyl-6-methylidene-N-[2-(2-methylsulfanylcyclopropyl)ethyl]octan-1-amine.

Molecular Properties

Compound Name(2R)-2-ethyl-2,4-dimethyl-6-methylidene-N-[2-(2-methylsulfanylcyclopropyl)ethyl]octan-1-amine
PubChem CID155022367
Molecular FormulaC19H37NS
Molecular Weight311.58 g/mol
Exact Mass311.26
IUPAC Name(2R)-2-ethyl-2,4-dimethyl-6-methylidene-N-[2-(2-methylsulfanylcyclopropyl)ethyl]octan-1-amine
SMILESC=C(CC)CC(C)C[C@@](C)(CC)CNCCC1CC1SC
InChIInChI=1S/C19H37NS/c1-7-15(3)11-16(4)13-19(5,8-2)14-20-10-9-17-12-18(17)21-6/h16-18,20H,3,7-14H2,1-2,4-6H3/t16?,17?,18?,19-/m1/s1
InChIKeyNUQUXERQVDITJE-GLCUGAKSSA-N
XLogP5.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.58
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethyl-2,4-dimethyl-6-methylidene-N-[2-(2-methylsulfanylcyclopropyl)ethyl]octan-1-amine?
The IUPAC name of (2R)-2-ethyl-2,4-dimethyl-6-methylidene-N-[2-(2-methylsulfanylcyclopropyl)ethyl]octan-1-amine (CID 155022367) is (2R)-2-ethyl-2,4-dimethyl-6-methylidene-N-[2-(2-methylsulfanylcyclopropyl)ethyl]octan-1-amine.
What is the SMILES notation for (2R)-2-ethyl-2,4-dimethyl-6-methylidene-N-[2-(2-methylsulfanylcyclopropyl)ethyl]octan-1-amine?
The canonical SMILES for (2R)-2-ethyl-2,4-dimethyl-6-methylidene-N-[2-(2-methylsulfanylcyclopropyl)ethyl]octan-1-amine is C=C(CC)CC(C)C[C@@](C)(CC)CNCCC1CC1SC.
What is the InChIKey of (2R)-2-ethyl-2,4-dimethyl-6-methylidene-N-[2-(2-methylsulfanylcyclopropyl)ethyl]octan-1-amine?
The InChIKey is NUQUXERQVDITJE-GLCUGAKSSA-N. The full InChI is InChI=1S/C19H37NS/c1-7-15(3)11-16(4)13-19(5,8-2)14-20-10-9-17-12-18(17)21-6/h16-18,20H,3,7-14H2,1-2,4-6H3/t16?,17?,18?,19-/m1/s1.
What are the key properties of (2R)-2-ethyl-2,4-dimethyl-6-methylidene-N-[2-(2-methylsulfanylcyclopropyl)ethyl]octan-1-amine?
(2R)-2-ethyl-2,4-dimethyl-6-methylidene-N-[2-(2-methylsulfanylcyclopropyl)ethyl]octan-1-amine has a molecular weight of 311.58 g/mol, XLogP of 5.52, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethyl-2,4-dimethyl-6-methylidene-N-[2-(2-methylsulfanylcyclopropyl)ethyl]octan-1-amine is sourced from PubChem (CID 155022367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).