5-methyl-N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-2-amine

C16H27NO3S — CID 62582877

IUPAC5-methyl-N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-2-amine
SMILESCC(C)CCC(C)NCCOc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C16H27NO3S/c1-13(2)8-9-14(3)17-10-11-20-15-6-5-7-16(12-15)21(4,18)19/h5-7,12-14,17H,8-11H2,1-4H3
InChIKeyUIGHAGRDYJECOO-UHFFFAOYSA-N
MW313.46 g/mol
LogP2.88
Rot. Bonds9

About 5-methyl-N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-2-amine

5-methyl-N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-2-amine (PubChem CID 62582877) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 5-methyl-N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-2-amine.

Molecular Properties

Compound Name5-methyl-N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-2-amine
PubChem CID62582877
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name5-methyl-N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-2-amine
SMILESCC(C)CCC(C)NCCOc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C16H27NO3S/c1-13(2)8-9-14(3)17-10-11-20-15-6-5-7-16(12-15)21(4,18)19/h5-7,12-14,17H,8-11H2,1-4H3
InChIKeyUIGHAGRDYJECOO-UHFFFAOYSA-N
XLogP2.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.88
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]pentan-2-amine
CID 62583058
3-[2-(5-methylhexan-2-ylamino)ethoxy]benzoic acid
CID 103252192
N-[2-(3,4-difluorophenoxy)ethyl]-5-methylhexan-2-amine
CID 62599636
N-(cyclopropylmethyl)-2-(3-methylsulfonylphenoxy)ethanamine
CID 55093216
5-methyl-N-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]hexan-2-amine
CID 63517229
4-(3-methylsulfonylphenoxy)-2-(propan-2-ylamino)butanenitrile
CID 63029622
N-[2-(2,6-dibromophenoxy)ethyl]-5-methylhexan-2-amine
CID 63505607
N-[2-(3-methylsulfonylphenoxy)ethyl]cycloheptanamine
CID 62583799
N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-1-amine
CID 62583062
N-[2-(4-chloro-3-ethylphenoxy)ethyl]-5-methylhexan-2-amine
CID 63516682
N-[2-(3-methoxyphenoxy)ethyl]-3-methylsulfonylbenzenesulfonamide
CID 34111480
1-fluoro-3-[2-(3-methylsulfonylphenoxy)ethoxy]benzene
CID 52619425

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-2-amine?
The IUPAC name of 5-methyl-N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-2-amine (CID 62582877) is 5-methyl-N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-2-amine.
What is the SMILES notation for 5-methyl-N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-2-amine?
The canonical SMILES for 5-methyl-N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-2-amine is CC(C)CCC(C)NCCOc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 5-methyl-N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-2-amine?
The InChIKey is UIGHAGRDYJECOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-13(2)8-9-14(3)17-10-11-20-15-6-5-7-16(12-15)21(4,18)19/h5-7,12-14,17H,8-11H2,1-4H3.
What are the key properties of 5-methyl-N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-2-amine?
5-methyl-N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-2-amine has a molecular weight of 313.46 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-2-amine is sourced from PubChem (CID 62582877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).