N-[[3-(2-methylprop-2-enylsulfanyl)phenyl]methyl]propan-2-amine

C14H21NS — CID 66347696

IUPACN-[[3-(2-methylprop-2-enylsulfanyl)phenyl]methyl]propan-2-amine
SMILESC=C(C)CSc1cccc(CNC(C)C)c1
InChIInChI=1S/C14H21NS/c1-11(2)10-16-14-7-5-6-13(8-14)9-15-12(3)4/h5-8,12,15H,1,9-10H2,2-4H3
InChIKeySTHSCYMUTNKHIR-UHFFFAOYSA-N
MW235.40 g/mol
LogP3.85
Rot. Bonds6

About N-[[3-(2-methylprop-2-enylsulfanyl)phenyl]methyl]propan-2-amine

N-[[3-(2-methylprop-2-enylsulfanyl)phenyl]methyl]propan-2-amine (PubChem CID 66347696) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is N-[[3-(2-methylprop-2-enylsulfanyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(2-methylprop-2-enylsulfanyl)phenyl]methyl]propan-2-amine
PubChem CID66347696
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC NameN-[[3-(2-methylprop-2-enylsulfanyl)phenyl]methyl]propan-2-amine
SMILESC=C(C)CSc1cccc(CNC(C)C)c1
InChIInChI=1S/C14H21NS/c1-11(2)10-16-14-7-5-6-13(8-14)9-15-12(3)4/h5-8,12,15H,1,9-10H2,2-4H3
InChIKeySTHSCYMUTNKHIR-UHFFFAOYSA-N
XLogP3.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-ethylsulfanylphenyl)methyl]propan-2-amine
CID 66349042
1-piperidin-1-yl-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylethanone
CID 66348467
1-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 66347490
N-(3-methylbutyl)-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide
CID 66348468
3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol
CID 114497055
N-[[3-(ethoxymethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66349257
N-propan-2-yl-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropanamide
CID 66349249
N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66349645
N-[[3-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66346718
N-[[3-(2-cyclopropylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347703
N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66346908
N-[[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]phenyl]methyl]propan-2-amine
CID 82888283

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylprop-2-enylsulfanyl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(2-methylprop-2-enylsulfanyl)phenyl]methyl]propan-2-amine (CID 66347696) is N-[[3-(2-methylprop-2-enylsulfanyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(2-methylprop-2-enylsulfanyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(2-methylprop-2-enylsulfanyl)phenyl]methyl]propan-2-amine is C=C(C)CSc1cccc(CNC(C)C)c1.
What is the InChIKey of N-[[3-(2-methylprop-2-enylsulfanyl)phenyl]methyl]propan-2-amine?
The InChIKey is STHSCYMUTNKHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-11(2)10-16-14-7-5-6-13(8-14)9-15-12(3)4/h5-8,12,15H,1,9-10H2,2-4H3.
What are the key properties of N-[[3-(2-methylprop-2-enylsulfanyl)phenyl]methyl]propan-2-amine?
N-[[3-(2-methylprop-2-enylsulfanyl)phenyl]methyl]propan-2-amine has a molecular weight of 235.40 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylprop-2-enylsulfanyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 66347696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).