N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine

C19H21NO3S — CID 97031507

IUPACN-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine
SMILESC[S@](=O)c1ccc(CNCC2(c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C19H21NO3S/c1-24(21)16-5-2-14(3-6-16)11-20-12-19(8-9-19)15-4-7-17-18(10-15)23-13-22-17/h2-7,10,20H,8-9,11-13H2,1H3/t24-/m0/s1
InChIKeyDMYRLCPAWBKNOM-DEOSSOPVSA-N
MW343.45 g/mol
LogP2.97
Rot. Bonds6

About N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine

N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine (PubChem CID 97031507) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine.

Molecular Properties

Compound NameN-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine
PubChem CID97031507
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC NameN-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine
SMILESC[S@](=O)c1ccc(CNCC2(c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C19H21NO3S/c1-24(21)16-5-2-14(3-6-16)11-20-12-19(8-9-19)15-4-7-17-18(10-15)23-13-22-17/h2-7,10,20H,8-9,11-13H2,1H3/t24-/m0/s1
InChIKeyDMYRLCPAWBKNOM-DEOSSOPVSA-N
XLogP2.97
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-benzodioxol-5-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]propan-2-amine
CID 96528771
5-[[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]methyl]-2-methoxyphenol
CID 47078025
1-(1,3-benzodioxol-5-yl)-N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]methanamine;hydrochloride
CID 170458797
1-(1,3-benzodioxol-5-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 107165772
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232551
2-amino-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]acetamide
CID 119303765
N-(1,3-benzodioxol-5-ylmethyl)-6-methylsulfinylquinolin-4-amine
CID 67800978
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutyl]methyl]propan-1-amine
CID 62596277
N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfinylbutan-1-amine
CID 113490391
4-(aminomethyl)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]benzamide;hydrochloride
CID 119303800
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857615
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine?
The IUPAC name of N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine (CID 97031507) is N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine.
What is the SMILES notation for N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine?
The canonical SMILES for N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine is C[S@](=O)c1ccc(CNCC2(c3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine?
The InChIKey is DMYRLCPAWBKNOM-DEOSSOPVSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-24(21)16-5-2-14(3-6-16)11-20-12-19(8-9-19)15-4-7-17-18(10-15)23-13-22-17/h2-7,10,20H,8-9,11-13H2,1H3/t24-/m0/s1.
What are the key properties of N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine?
N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine has a molecular weight of 343.45 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine is sourced from PubChem (CID 97031507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).