4-[(1R)-1-aminopropyl]-2-ethyl-1-[(sulfinatoamino)methyl]benzene

C12H19N2O2S- — CID 70968125

IUPAC4-[(1R)-1-aminopropyl]-2-ethyl-1-[(sulfinatoamino)methyl]benzene
SMILESCCc1cc([C@H](N)CC)ccc1CNS(=O)[O-]
InChIInChI=1S/C12H20N2O2S/c1-3-9-7-10(12(13)4-2)5-6-11(9)8-14-17(15)16/h5-7,12,14H,3-4,8,13H2,1-2H3,(H,15,16)/p-1/t12-/m1/s1
InChIKeyYMRYSRJZJQSBSO-GFCCVEGCSA-M
MW255.36 g/mol
LogP1.54
Rot. Bonds6

About 4-[(1R)-1-aminopropyl]-2-ethyl-1-[(sulfinatoamino)methyl]benzene

4-[(1R)-1-aminopropyl]-2-ethyl-1-[(sulfinatoamino)methyl]benzene (PubChem CID 70968125) has the molecular formula C12H19N2O2S- and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-[(1R)-1-aminopropyl]-2-ethyl-1-[(sulfinatoamino)methyl]benzene.

Molecular Properties

Compound Name4-[(1R)-1-aminopropyl]-2-ethyl-1-[(sulfinatoamino)methyl]benzene
PubChem CID70968125
Molecular FormulaC12H19N2O2S-
Molecular Weight255.36 g/mol
Exact Mass255.12
IUPAC Name4-[(1R)-1-aminopropyl]-2-ethyl-1-[(sulfinatoamino)methyl]benzene
SMILESCCc1cc([C@H](N)CC)ccc1CNS(=O)[O-]
InChIInChI=1S/C12H20N2O2S/c1-3-9-7-10(12(13)4-2)5-6-11(9)8-14-17(15)16/h5-7,12,14H,3-4,8,13H2,1-2H3,(H,15,16)/p-1/t12-/m1/s1
InChIKeyYMRYSRJZJQSBSO-GFCCVEGCSA-M
XLogP1.54
TPSA78.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-diethylphenyl)hexan-1-amine
CID 113319060
1-(3,4-diethylphenyl)-2-methylsulfonylethanamine
CID 113319059
2-cyclohexyl-1-(3,4-diethylphenyl)ethanamine
CID 115482007
1-[3-(1-aminopropyl)phenyl]propan-1-amine
CID 20543882
[5-(1-aminopropyl)-2-fluorophenyl]methanol
CID 55283310
2-amino-2-(4-chloro-3-ethylphenyl)ethanol
CID 166687598
4-amino-4-(3,4-diethylphenyl)-2,2-dimethylbutanamide
CID 113319108
1-(3,4-diethylphenyl)propan-1-ol
CID 115482676
5-[(1S)-1-aminopropyl]-2-bromoaniline
CID 130649492
1-ethoxy-4-[(sulfinatoamino)methyl]naphthalene
CID 67383708
1-(4-fluoro-3-nitrophenyl)propan-1-amine
CID 55272353
(1S)-1-(4-methylphenyl)propan-1-amine
CID 7028357

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-aminopropyl]-2-ethyl-1-[(sulfinatoamino)methyl]benzene?
The IUPAC name of 4-[(1R)-1-aminopropyl]-2-ethyl-1-[(sulfinatoamino)methyl]benzene (CID 70968125) is 4-[(1R)-1-aminopropyl]-2-ethyl-1-[(sulfinatoamino)methyl]benzene.
What is the SMILES notation for 4-[(1R)-1-aminopropyl]-2-ethyl-1-[(sulfinatoamino)methyl]benzene?
The canonical SMILES for 4-[(1R)-1-aminopropyl]-2-ethyl-1-[(sulfinatoamino)methyl]benzene is CCc1cc([C@H](N)CC)ccc1CNS(=O)[O-].
What is the InChIKey of 4-[(1R)-1-aminopropyl]-2-ethyl-1-[(sulfinatoamino)methyl]benzene?
The InChIKey is YMRYSRJZJQSBSO-GFCCVEGCSA-M. The full InChI is InChI=1S/C12H20N2O2S/c1-3-9-7-10(12(13)4-2)5-6-11(9)8-14-17(15)16/h5-7,12,14H,3-4,8,13H2,1-2H3,(H,15,16)/p-1/t12-/m1/s1.
What are the key properties of 4-[(1R)-1-aminopropyl]-2-ethyl-1-[(sulfinatoamino)methyl]benzene?
4-[(1R)-1-aminopropyl]-2-ethyl-1-[(sulfinatoamino)methyl]benzene has a molecular weight of 255.36 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-aminopropyl]-2-ethyl-1-[(sulfinatoamino)methyl]benzene is sourced from PubChem (CID 70968125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).