N-benzyl-3-(2-methylsulfonylethoxy)propan-1-amine

C13H21NO3S — CID 114782832

IUPACN-benzyl-3-(2-methylsulfonylethoxy)propan-1-amine
SMILESCS(=O)(=O)CCOCCCNCc1ccccc1
InChIInChI=1S/C13H21NO3S/c1-18(15,16)11-10-17-9-5-8-14-12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3
InChIKeyYFMDPIDKZLGRDN-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.23
Rot. Bonds9

About N-benzyl-3-(2-methylsulfonylethoxy)propan-1-amine

N-benzyl-3-(2-methylsulfonylethoxy)propan-1-amine (PubChem CID 114782832) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is N-benzyl-3-(2-methylsulfonylethoxy)propan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-(2-methylsulfonylethoxy)propan-1-amine
PubChem CID114782832
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC NameN-benzyl-3-(2-methylsulfonylethoxy)propan-1-amine
SMILESCS(=O)(=O)CCOCCCNCc1ccccc1
InChIInChI=1S/C13H21NO3S/c1-18(15,16)11-10-17-9-5-8-14-12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3
InChIKeyYFMDPIDKZLGRDN-UHFFFAOYSA-N
XLogP1.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-(benzylamino)propoxy]propanoate
CID 106940927
4-[3-(benzylamino)propoxy]-N-methylbutanamide
CID 114782847
4-[3-(benzylamino)propoxy]-N,N-dimethylbutanamide
CID 114783037
4-[3-(benzylamino)propoxy]butanenitrile
CID 114782907
N-benzyl-2-[2-(2-butoxyethoxy)ethoxy]ethanamine
CID 104561301
4-(benzylamino)butane-1-sulfonic acid
CID 11368524
N-benzyl-3-(2,2-difluoroethoxy)propan-1-amine
CID 114782953
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
3-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 54904729
2-[2-(benzylamino)ethoxy]-N-ethylethanamine
CID 18338934
3-methylsulfonyl-N-(naphthalen-2-ylmethyl)propan-1-amine
CID 54905759
3-(2-methoxyethoxy)-N-(3-methylsulfonylpropyl)propan-1-amine
CID 103409415

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(2-methylsulfonylethoxy)propan-1-amine?
The IUPAC name of N-benzyl-3-(2-methylsulfonylethoxy)propan-1-amine (CID 114782832) is N-benzyl-3-(2-methylsulfonylethoxy)propan-1-amine.
What is the SMILES notation for N-benzyl-3-(2-methylsulfonylethoxy)propan-1-amine?
The canonical SMILES for N-benzyl-3-(2-methylsulfonylethoxy)propan-1-amine is CS(=O)(=O)CCOCCCNCc1ccccc1.
What is the InChIKey of N-benzyl-3-(2-methylsulfonylethoxy)propan-1-amine?
The InChIKey is YFMDPIDKZLGRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-18(15,16)11-10-17-9-5-8-14-12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3.
What are the key properties of N-benzyl-3-(2-methylsulfonylethoxy)propan-1-amine?
N-benzyl-3-(2-methylsulfonylethoxy)propan-1-amine has a molecular weight of 271.38 g/mol, XLogP of 1.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(2-methylsulfonylethoxy)propan-1-amine is sourced from PubChem (CID 114782832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).