N-[2-(3-methylsulfonylphenoxy)ethyl]cycloheptanamine

C16H25NO3S — CID 62583799

IUPACN-[2-(3-methylsulfonylphenoxy)ethyl]cycloheptanamine
SMILESCS(=O)(=O)c1cccc(OCCNC2CCCCCC2)c1
InChIInChI=1S/C16H25NO3S/c1-21(18,19)16-10-6-9-15(13-16)20-12-11-17-14-7-4-2-3-5-8-14/h6,9-10,13-14,17H,2-5,7-8,11-12H2,1H3
InChIKeyJQLIRLQPRRGNLX-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.78
Rot. Bonds6

About N-[2-(3-methylsulfonylphenoxy)ethyl]cycloheptanamine

N-[2-(3-methylsulfonylphenoxy)ethyl]cycloheptanamine (PubChem CID 62583799) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-[2-(3-methylsulfonylphenoxy)ethyl]cycloheptanamine.

Molecular Properties

Compound NameN-[2-(3-methylsulfonylphenoxy)ethyl]cycloheptanamine
PubChem CID62583799
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC NameN-[2-(3-methylsulfonylphenoxy)ethyl]cycloheptanamine
SMILESCS(=O)(=O)c1cccc(OCCNC2CCCCCC2)c1
InChIInChI=1S/C16H25NO3S/c1-21(18,19)16-10-6-9-15(13-16)20-12-11-17-14-7-4-2-3-5-8-14/h6,9-10,13-14,17H,2-5,7-8,11-12H2,1H3
InChIKeyJQLIRLQPRRGNLX-UHFFFAOYSA-N
XLogP2.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.78
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-(cyclopropylmethyl)-2-(3-methylsulfonylphenoxy)ethanamine
CID 55093216
N-[2-(3-methylphenoxy)ethyl]cyclopentanamine
CID 54798962
N-[2-(cycloheptylamino)ethyl]-3-methylsulfonylbenzenesulfonamide
CID 119987331
N-[2-[1-(3-methylsulfonylphenoxy)cyclobutyl]ethyl]cyclopropanamine
CID 103273919
N-[3-(3-ethylphenoxy)propyl]cyclohexanamine
CID 62598986
N-[2-(3,4-dimethylphenoxy)ethyl]cycloheptanamine
CID 63504448
N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-1-amine
CID 62583062
N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]cycloheptanamine
CID 63516362
N-[2-(3-fluoro-4-methylphenoxy)ethyl]cycloheptanamine
CID 107170950
3-(3-methylsulfonylphenoxy)propanamide
CID 55149798
N-[3-(3-fluorophenoxy)propyl]cyclopentanamine
CID 62571696
N-(3-phenoxypropyl)cyclohexanamine
CID 60683732

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylsulfonylphenoxy)ethyl]cycloheptanamine?
The IUPAC name of N-[2-(3-methylsulfonylphenoxy)ethyl]cycloheptanamine (CID 62583799) is N-[2-(3-methylsulfonylphenoxy)ethyl]cycloheptanamine.
What is the SMILES notation for N-[2-(3-methylsulfonylphenoxy)ethyl]cycloheptanamine?
The canonical SMILES for N-[2-(3-methylsulfonylphenoxy)ethyl]cycloheptanamine is CS(=O)(=O)c1cccc(OCCNC2CCCCCC2)c1.
What is the InChIKey of N-[2-(3-methylsulfonylphenoxy)ethyl]cycloheptanamine?
The InChIKey is JQLIRLQPRRGNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-21(18,19)16-10-6-9-15(13-16)20-12-11-17-14-7-4-2-3-5-8-14/h6,9-10,13-14,17H,2-5,7-8,11-12H2,1H3.
What are the key properties of N-[2-(3-methylsulfonylphenoxy)ethyl]cycloheptanamine?
N-[2-(3-methylsulfonylphenoxy)ethyl]cycloheptanamine has a molecular weight of 311.45 g/mol, XLogP of 2.78, 6 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]cycloheptanamine is sourced from PubChem (CID 62583799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).