N-(2,2-dicyclopropylethyl)-4-methylsulfanylbutan-1-amine

C13H25NS — CID 103088106

IUPACN-(2,2-dicyclopropylethyl)-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNCC(C1CC1)C1CC1
InChIInChI=1S/C13H25NS/c1-15-9-3-2-8-14-10-13(11-4-5-11)12-6-7-12/h11-14H,2-10H2,1H3
InChIKeyYUHPHBUBUSSZJU-UHFFFAOYSA-N
MW227.42 g/mol
LogP3.16
Rot. Bonds9

About N-(2,2-dicyclopropylethyl)-4-methylsulfanylbutan-1-amine

N-(2,2-dicyclopropylethyl)-4-methylsulfanylbutan-1-amine (PubChem CID 103088106) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is N-(2,2-dicyclopropylethyl)-4-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-(2,2-dicyclopropylethyl)-4-methylsulfanylbutan-1-amine
PubChem CID103088106
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC NameN-(2,2-dicyclopropylethyl)-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNCC(C1CC1)C1CC1
InChIInChI=1S/C13H25NS/c1-15-9-3-2-8-14-10-13(11-4-5-11)12-6-7-12/h11-14H,2-10H2,1H3
InChIKeyYUHPHBUBUSSZJU-UHFFFAOYSA-N
XLogP3.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
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 N-(2,2-dicyclopropylethyl)-4-methylsulfanylbutan-1-amine?
The IUPAC name of N-(2,2-dicyclopropylethyl)-4-methylsulfanylbutan-1-amine (CID 103088106) is N-(2,2-dicyclopropylethyl)-4-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-(2,2-dicyclopropylethyl)-4-methylsulfanylbutan-1-amine?
The canonical SMILES for N-(2,2-dicyclopropylethyl)-4-methylsulfanylbutan-1-amine is CSCCCCNCC(C1CC1)C1CC1.
What is the InChIKey of N-(2,2-dicyclopropylethyl)-4-methylsulfanylbutan-1-amine?
The InChIKey is YUHPHBUBUSSZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS/c1-15-9-3-2-8-14-10-13(11-4-5-11)12-6-7-12/h11-14H,2-10H2,1H3.
What are the key properties of N-(2,2-dicyclopropylethyl)-4-methylsulfanylbutan-1-amine?
N-(2,2-dicyclopropylethyl)-4-methylsulfanylbutan-1-amine has a molecular weight of 227.42 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dicyclopropylethyl)-4-methylsulfanylbutan-1-amine is sourced from PubChem (CID 103088106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).