N-[2-(3-methylsulfonylphenoxy)ethyl]pentan-2-amine

C14H23NO3S — CID 62583058

IUPACN-[2-(3-methylsulfonylphenoxy)ethyl]pentan-2-amine
SMILESCCCC(C)NCCOc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C14H23NO3S/c1-4-6-12(2)15-9-10-18-13-7-5-8-14(11-13)19(3,16)17/h5,7-8,11-12,15H,4,6,9-10H2,1-3H3
InChIKeyHCCOYLOIFOVPAX-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.25
Rot. Bonds8

About N-[2-(3-methylsulfonylphenoxy)ethyl]pentan-2-amine

N-[2-(3-methylsulfonylphenoxy)ethyl]pentan-2-amine (PubChem CID 62583058) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is N-[2-(3-methylsulfonylphenoxy)ethyl]pentan-2-amine.

Molecular Properties

Compound NameN-[2-(3-methylsulfonylphenoxy)ethyl]pentan-2-amine
PubChem CID62583058
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC NameN-[2-(3-methylsulfonylphenoxy)ethyl]pentan-2-amine
SMILESCCCC(C)NCCOc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C14H23NO3S/c1-4-6-12(2)15-9-10-18-13-7-5-8-14(11-13)19(3,16)17/h5,7-8,11-12,15H,4,6,9-10H2,1-3H3
InChIKeyHCCOYLOIFOVPAX-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
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

5-methyl-N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-2-amine
CID 62582877
N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-1-amine
CID 62583062
5-(3-methylsulfonylphenoxy)-N-propylpentan-1-amine
CID 62486291
N-(cyclopropylmethyl)-2-(3-methylsulfonylphenoxy)ethanamine
CID 55093216
4-(3-methylsulfonylphenoxy)-2-(propan-2-ylamino)butanenitrile
CID 63029622
N-[2-(4-bromo-3-methylphenoxy)ethyl]pentan-2-amine
CID 83140018
N-[2-(3-methylsulfonylphenoxy)ethyl]cycloheptanamine
CID 62583799
N-[2-(3-methoxyphenoxy)ethyl]-3-methylsulfonylbenzenesulfonamide
CID 34111480
4-(3-ethoxyphenoxy)-N-propylbutan-2-amine
CID 62337664
4-(3-methylsulfonylphenoxy)butan-1-ol
CID 43612928
1-fluoro-3-[2-(3-methylsulfonylphenoxy)ethoxy]benzene
CID 52619425
N-[2-(3-ethylsulfonylphenoxy)ethyl]-2-methylpropan-1-amine
CID 167136329

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylsulfonylphenoxy)ethyl]pentan-2-amine?
The IUPAC name of N-[2-(3-methylsulfonylphenoxy)ethyl]pentan-2-amine (CID 62583058) is N-[2-(3-methylsulfonylphenoxy)ethyl]pentan-2-amine.
What is the SMILES notation for N-[2-(3-methylsulfonylphenoxy)ethyl]pentan-2-amine?
The canonical SMILES for N-[2-(3-methylsulfonylphenoxy)ethyl]pentan-2-amine is CCCC(C)NCCOc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-[2-(3-methylsulfonylphenoxy)ethyl]pentan-2-amine?
The InChIKey is HCCOYLOIFOVPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-4-6-12(2)15-9-10-18-13-7-5-8-14(11-13)19(3,16)17/h5,7-8,11-12,15H,4,6,9-10H2,1-3H3.
What are the key properties of N-[2-(3-methylsulfonylphenoxy)ethyl]pentan-2-amine?
N-[2-(3-methylsulfonylphenoxy)ethyl]pentan-2-amine has a molecular weight of 285.41 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylsulfonylphenoxy)ethyl]pentan-2-amine is sourced from PubChem (CID 62583058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).