2-(1,3-benzodioxol-5-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]propan-2-amine

C18H21NO3S — CID 96528771

IUPAC2-(1,3-benzodioxol-5-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]propan-2-amine
SMILESC[S@](=O)c1ccc(CNC(C)(C)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H21NO3S/c1-18(2,14-6-9-16-17(10-14)22-12-21-16)19-11-13-4-7-15(8-5-13)23(3)20/h4-10,19H,11-12H2,1-3H3/t23-/m0/s1
InChIKeyVGLWEVOIRCVVPX-QHCPKHFHSA-N
MW331.44 g/mol
LogP3.18
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]propan-2-amine

2-(1,3-benzodioxol-5-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]propan-2-amine (PubChem CID 96528771) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]propan-2-amine
PubChem CID96528771
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]propan-2-amine
SMILESC[S@](=O)c1ccc(CNC(C)(C)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H21NO3S/c1-18(2,14-6-9-16-17(10-14)22-12-21-16)19-11-13-4-7-15(8-5-13)23(3)20/h4-10,19H,11-12H2,1-3H3/t23-/m0/s1
InChIKeyVGLWEVOIRCVVPX-QHCPKHFHSA-N
XLogP3.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine
CID 97031507
N-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 4789444
N-(1,3-benzodioxol-5-ylmethyl)-6-methylsulfinylquinolin-4-amine
CID 67800978
1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(4-fluorophenyl)methyl]urea
CID 47087356
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methyl-3-pyridinyl)methyl]propan-2-amine
CID 100657213
2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide
CID 113197712
N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-2-amine
CID 113471614
2-(1,3-benzodioxol-5-yl)-N-benzyl-2-methylpropanamide
CID 113197703
2-methyl-2-[(4-methylsulfinylphenyl)methylamino]propan-1-ol
CID 71973291
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3,4,4-trimethylpentanamide
CID 86901342
2-(1,3-benzodioxol-5-yl)propan-2-ol
CID 11819632

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]propan-2-amine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]propan-2-amine (CID 96528771) is 2-(1,3-benzodioxol-5-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]propan-2-amine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]propan-2-amine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]propan-2-amine is C[S@](=O)c1ccc(CNC(C)(C)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]propan-2-amine?
The InChIKey is VGLWEVOIRCVVPX-QHCPKHFHSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-18(2,14-6-9-16-17(10-14)22-12-21-16)19-11-13-4-7-15(8-5-13)23(3)20/h4-10,19H,11-12H2,1-3H3/t23-/m0/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]propan-2-amine?
2-(1,3-benzodioxol-5-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]propan-2-amine has a molecular weight of 331.44 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 96528771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).