3-methylsulfonyl-N-[(2-propan-2-yloxyphenyl)methyl]propan-1-amine

C14H23NO3S — CID 54904730

IUPAC3-methylsulfonyl-N-[(2-propan-2-yloxyphenyl)methyl]propan-1-amine
SMILESCC(C)Oc1ccccc1CNCCCS(C)(=O)=O
InChIInChI=1S/C14H23NO3S/c1-12(2)18-14-8-5-4-7-13(14)11-15-9-6-10-19(3,16)17/h4-5,7-8,12,15H,6,9-11H2,1-3H3
InChIKeyXVRYIOXEVCUWNV-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.00
Rot. Bonds8

About 3-methylsulfonyl-N-[(2-propan-2-yloxyphenyl)methyl]propan-1-amine

3-methylsulfonyl-N-[(2-propan-2-yloxyphenyl)methyl]propan-1-amine (PubChem CID 54904730) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 3-methylsulfonyl-N-[(2-propan-2-yloxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-methylsulfonyl-N-[(2-propan-2-yloxyphenyl)methyl]propan-1-amine
PubChem CID54904730
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name3-methylsulfonyl-N-[(2-propan-2-yloxyphenyl)methyl]propan-1-amine
SMILESCC(C)Oc1ccccc1CNCCCS(C)(=O)=O
InChIInChI=1S/C14H23NO3S/c1-12(2)18-14-8-5-4-7-13(14)11-15-9-6-10-19(3,16)17/h4-5,7-8,12,15H,6,9-11H2,1-3H3
InChIKeyXVRYIOXEVCUWNV-UHFFFAOYSA-N
XLogP2.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methylsulfonyl-N-[(2-propan-2-yloxyphenyl)methyl]propan-1-amine 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

3-fluoro-N-[(2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 115733033
3-phenyl-N-[(2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 43220682
N-[(2-propan-2-yloxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 43225581
3-methylsulfonyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 54904630
N-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine
CID 63190777
2-methyl-5-[(2-propan-2-yloxyphenyl)methylamino]pentan-1-ol
CID 103859618
3-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 54904729
(2S)-1-[(2-propan-2-yloxyphenyl)methylamino]propan-2-ol
CID 51675528
N-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-2-amine
CID 55160594
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111865492
2-methyl-N-[[2-(2-methylsulfonylethoxy)phenyl]methyl]propan-1-amine
CID 63063942
N-[(2-cyclopropylphenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 79889051

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-[(2-propan-2-yloxyphenyl)methyl]propan-1-amine?
The IUPAC name of 3-methylsulfonyl-N-[(2-propan-2-yloxyphenyl)methyl]propan-1-amine (CID 54904730) is 3-methylsulfonyl-N-[(2-propan-2-yloxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-methylsulfonyl-N-[(2-propan-2-yloxyphenyl)methyl]propan-1-amine?
The canonical SMILES for 3-methylsulfonyl-N-[(2-propan-2-yloxyphenyl)methyl]propan-1-amine is CC(C)Oc1ccccc1CNCCCS(C)(=O)=O.
What is the InChIKey of 3-methylsulfonyl-N-[(2-propan-2-yloxyphenyl)methyl]propan-1-amine?
The InChIKey is XVRYIOXEVCUWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-12(2)18-14-8-5-4-7-13(14)11-15-9-6-10-19(3,16)17/h4-5,7-8,12,15H,6,9-11H2,1-3H3.
What are the key properties of 3-methylsulfonyl-N-[(2-propan-2-yloxyphenyl)methyl]propan-1-amine?
3-methylsulfonyl-N-[(2-propan-2-yloxyphenyl)methyl]propan-1-amine has a molecular weight of 285.41 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-[(2-propan-2-yloxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 54904730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).