N-(2-methylsulfanylethyl)-3-phenylbutan-2-amine

C13H21NS — CID 115706156

IUPACN-(2-methylsulfanylethyl)-3-phenylbutan-2-amine
SMILESCSCCNC(C)C(C)c1ccccc1
InChIInChI=1S/C13H21NS/c1-11(12(2)14-9-10-15-3)13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3
InChIKeyQKIYUCOEUTVNSI-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.13
Rot. Bonds6

About N-(2-methylsulfanylethyl)-3-phenylbutan-2-amine

N-(2-methylsulfanylethyl)-3-phenylbutan-2-amine (PubChem CID 115706156) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is N-(2-methylsulfanylethyl)-3-phenylbutan-2-amine.

Molecular Properties

Compound NameN-(2-methylsulfanylethyl)-3-phenylbutan-2-amine
PubChem CID115706156
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC NameN-(2-methylsulfanylethyl)-3-phenylbutan-2-amine
SMILESCSCCNC(C)C(C)c1ccccc1
InChIInChI=1S/C13H21NS/c1-11(12(2)14-9-10-15-3)13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3
InChIKeyQKIYUCOEUTVNSI-UHFFFAOYSA-N
XLogP3.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.13
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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Related Compounds

2-methyl-N-(2-methylsulfanylethyl)-1-phenylpropan-1-amine
CID 60697107
3-methyl-N-(2-methylsulfanylethyl)-1-phenylbutan-1-amine
CID 60697526
2-(2-methylsulfanylethylamino)-1,2-diphenylethanol
CID 19806393
(2R,3R)-N-benzyl-3-phenylbutan-2-amine
CID 101198951
3-phenyl-N-prop-2-ynylbutan-2-amine
CID 115706901
4-methylsulfanyl-N-(1-phenylethyl)butan-1-amine
CID 115668102
2-methyl-N-(3-phenylbutan-2-yl)butan-1-amine
CID 115887797
N-chloro-3-phenylbutan-2-amine
CID 89161860
N-(3-methylsulfanylpropyl)-2-phenylpropan-1-amine
CID 43182086
(1S)-N-(2-methylsulfanylethyl)-1-pyridin-4-ylethanamine
CID 104863435
N-[1H-imidazol-2-yl(phenyl)methyl]-2-methylsulfanylethanamine
CID 86804118
(2R,3S)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-phenylbutan-2-amine
CID 97065414

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylethyl)-3-phenylbutan-2-amine?
The IUPAC name of N-(2-methylsulfanylethyl)-3-phenylbutan-2-amine (CID 115706156) is N-(2-methylsulfanylethyl)-3-phenylbutan-2-amine.
What is the SMILES notation for N-(2-methylsulfanylethyl)-3-phenylbutan-2-amine?
The canonical SMILES for N-(2-methylsulfanylethyl)-3-phenylbutan-2-amine is CSCCNC(C)C(C)c1ccccc1.
What is the InChIKey of N-(2-methylsulfanylethyl)-3-phenylbutan-2-amine?
The InChIKey is QKIYUCOEUTVNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-11(12(2)14-9-10-15-3)13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3.
What are the key properties of N-(2-methylsulfanylethyl)-3-phenylbutan-2-amine?
N-(2-methylsulfanylethyl)-3-phenylbutan-2-amine has a molecular weight of 223.38 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylethyl)-3-phenylbutan-2-amine is sourced from PubChem (CID 115706156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).