N-[(3-aminophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanesulfonamide

C13H20N2O3S — CID 55175662

IUPACN-[(3-aminophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanesulfonamide
SMILESCN(Cc1cccc(N)c1)S(=O)(=O)CC1CCCO1
InChIInChI=1S/C13H20N2O3S/c1-15(9-11-4-2-5-12(14)8-11)19(16,17)10-13-6-3-7-18-13/h2,4-5,8,13H,3,6-7,9-10,14H2,1H3
InChIKeyVZQDTGWHJWMEHZ-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.21
Rot. Bonds5

About N-[(3-aminophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanesulfonamide

N-[(3-aminophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanesulfonamide (PubChem CID 55175662) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanesulfonamide.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanesulfonamide
PubChem CID55175662
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC NameN-[(3-aminophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanesulfonamide
SMILESCN(Cc1cccc(N)c1)S(=O)(=O)CC1CCCO1
InChIInChI=1S/C13H20N2O3S/c1-15(9-11-4-2-5-12(14)8-11)19(16,17)10-13-6-3-7-18-13/h2,4-5,8,13H,3,6-7,9-10,14H2,1H3
InChIKeyVZQDTGWHJWMEHZ-UHFFFAOYSA-N
XLogP1.21
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[oxan-2-ylmethyl(propan-2-yl)amino]methyl]aniline
CID 43591946
3-[[cyclopropylmethylsulfonyl(methyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77052477
2-[(3-aminophenyl)methyl-[2-(oxolan-2-yl)ethyl]amino]acetamide
CID 65163169
1-(3-aminophenyl)-N-benzyl-N-methylmethanesulfonamide
CID 43256235
2-(3-aminophenyl)-N-methyl-N-(oxan-2-ylmethyl)acetamide
CID 62498545
N-[(3-cyanophenyl)methyl]-1-cyclopropyl-N-methylmethanesulfonamide
CID 64987558
N-[(3-aminophenyl)methyl]-1-cyclopropyl-N-propylmethanesulfonamide
CID 64988060
N-methyl-1-(oxolan-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
CID 64518418
1-(3-aminophenyl)-N-methyl-N-(oxan-3-ylmethyl)methanesulfonamide
CID 63725048
1-(3-aminophenyl)-N-cyclopentyl-N-methylmethanesulfonamide
CID 43266860
3-(3-aminophenyl)-N-methyl-N-(oxan-2-ylmethyl)propanamide
CID 61436237
N,N-dimethyl-3-[[(2R)-oxolan-2-yl]methylsulfonylmethyl]benzenesulfonamide
CID 95382932

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanesulfonamide?
The IUPAC name of N-[(3-aminophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanesulfonamide (CID 55175662) is N-[(3-aminophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanesulfonamide.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanesulfonamide?
The canonical SMILES for N-[(3-aminophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanesulfonamide is CN(Cc1cccc(N)c1)S(=O)(=O)CC1CCCO1.
What is the InChIKey of N-[(3-aminophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanesulfonamide?
The InChIKey is VZQDTGWHJWMEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-15(9-11-4-2-5-12(14)8-11)19(16,17)10-13-6-3-7-18-13/h2,4-5,8,13H,3,6-7,9-10,14H2,1H3.
What are the key properties of N-[(3-aminophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanesulfonamide?
N-[(3-aminophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanesulfonamide has a molecular weight of 284.38 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanesulfonamide is sourced from PubChem (CID 55175662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).