N-(cyclopropylmethyl)-2-(3-methylsulfonylphenoxy)ethanamine

C13H19NO3S — CID 55093216

IUPACN-(cyclopropylmethyl)-2-(3-methylsulfonylphenoxy)ethanamine
SMILESCS(=O)(=O)c1cccc(OCCNCC2CC2)c1
InChIInChI=1S/C13H19NO3S/c1-18(15,16)13-4-2-3-12(9-13)17-8-7-14-10-11-5-6-11/h2-4,9,11,14H,5-8,10H2,1H3
InChIKeyUIFBMSWBZAWDBM-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.47
Rot. Bonds7

About N-(cyclopropylmethyl)-2-(3-methylsulfonylphenoxy)ethanamine

N-(cyclopropylmethyl)-2-(3-methylsulfonylphenoxy)ethanamine (PubChem CID 55093216) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-(3-methylsulfonylphenoxy)ethanamine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-(3-methylsulfonylphenoxy)ethanamine
PubChem CID55093216
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC NameN-(cyclopropylmethyl)-2-(3-methylsulfonylphenoxy)ethanamine
SMILESCS(=O)(=O)c1cccc(OCCNCC2CC2)c1
InChIInChI=1S/C13H19NO3S/c1-18(15,16)13-4-2-3-12(9-13)17-8-7-14-10-11-5-6-11/h2-4,9,11,14H,5-8,10H2,1H3
InChIKeyUIFBMSWBZAWDBM-UHFFFAOYSA-N
XLogP1.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.47
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

N-[2-(3-methylsulfonylphenoxy)ethyl]cycloheptanamine
CID 62583799
N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-1-amine
CID 62583062
4-(3-methylsulfonylphenoxy)butan-1-ol
CID 43612928
5-(3-methylsulfonylphenoxy)-N-propylpentan-1-amine
CID 62486291
2-(3-chlorophenoxy)-N-[(4-methylcyclohexyl)methyl]ethanamine
CID 142231301
6-(3-methylsulfonylphenoxy)hexan-1-ol
CID 107705404
N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylsulfonylphenoxy)ethanamine
CID 62584728
1-cyclopropyl-2-(3-methylsulfonylphenoxy)ethanone
CID 63904019
3-(3-methylsulfonylphenoxy)propanamide
CID 55149798
N-[2-(3-methylsulfonylphenoxy)ethyl]pentan-2-amine
CID 62583058
5-methyl-N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-2-amine
CID 62582877
1-fluoro-3-[2-(3-methylsulfonylphenoxy)ethoxy]benzene
CID 52619425

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-(3-methylsulfonylphenoxy)ethanamine?
The IUPAC name of N-(cyclopropylmethyl)-2-(3-methylsulfonylphenoxy)ethanamine (CID 55093216) is N-(cyclopropylmethyl)-2-(3-methylsulfonylphenoxy)ethanamine.
What is the SMILES notation for N-(cyclopropylmethyl)-2-(3-methylsulfonylphenoxy)ethanamine?
The canonical SMILES for N-(cyclopropylmethyl)-2-(3-methylsulfonylphenoxy)ethanamine is CS(=O)(=O)c1cccc(OCCNCC2CC2)c1.
What is the InChIKey of N-(cyclopropylmethyl)-2-(3-methylsulfonylphenoxy)ethanamine?
The InChIKey is UIFBMSWBZAWDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-18(15,16)13-4-2-3-12(9-13)17-8-7-14-10-11-5-6-11/h2-4,9,11,14H,5-8,10H2,1H3.
What are the key properties of N-(cyclopropylmethyl)-2-(3-methylsulfonylphenoxy)ethanamine?
N-(cyclopropylmethyl)-2-(3-methylsulfonylphenoxy)ethanamine has a molecular weight of 269.37 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-(3-methylsulfonylphenoxy)ethanamine is sourced from PubChem (CID 55093216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).