2,2-dimethyl-6-[(3-methylphenyl)methylsulfinyl]hexan-1-amine

C16H27NOS — CID 106714809

IUPAC2,2-dimethyl-6-[(3-methylphenyl)methylsulfinyl]hexan-1-amine
SMILESCc1cccc(CS(=O)CCCCC(C)(C)CN)c1
InChIInChI=1S/C16H27NOS/c1-14-7-6-8-15(11-14)12-19(18)10-5-4-9-16(2,3)13-17/h6-8,11H,4-5,9-10,12-13,17H2,1-3H3
InChIKeyQPCMSDOJPOTSPF-UHFFFAOYSA-N
MW281.46 g/mol
LogP3.40
Rot. Bonds8

About 2,2-dimethyl-6-[(3-methylphenyl)methylsulfinyl]hexan-1-amine

2,2-dimethyl-6-[(3-methylphenyl)methylsulfinyl]hexan-1-amine (PubChem CID 106714809) has the molecular formula C16H27NOS and a molecular weight of 281.46 g/mol. Its IUPAC name is 2,2-dimethyl-6-[(3-methylphenyl)methylsulfinyl]hexan-1-amine.

Molecular Properties

Compound Name2,2-dimethyl-6-[(3-methylphenyl)methylsulfinyl]hexan-1-amine
PubChem CID106714809
Molecular FormulaC16H27NOS
Molecular Weight281.46 g/mol
Exact Mass281.18
IUPAC Name2,2-dimethyl-6-[(3-methylphenyl)methylsulfinyl]hexan-1-amine
SMILESCc1cccc(CS(=O)CCCCC(C)(C)CN)c1
InChIInChI=1S/C16H27NOS/c1-14-7-6-8-15(11-14)12-19(18)10-5-4-9-16(2,3)13-17/h6-8,11H,4-5,9-10,12-13,17H2,1-3H3
InChIKeyQPCMSDOJPOTSPF-UHFFFAOYSA-N
XLogP3.40
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-dimethylhexan-1-amine
CID 106714818
2,2-dimethyl-5-[(3-methylphenyl)methylsulfonyl]pentan-1-amine
CID 65263400
2,2-dimethyl-6-(3-methylphenyl)sulfonylhexan-1-amine
CID 106714769
N-(2-methoxyethyl)-3-[(3-methylphenyl)methylsulfinyl]propan-1-amine
CID 64657427
[3-(butylsulfinylmethyl)phenyl]methanamine
CID 81328267
N,3,3-trimethyl-1-[(3-methylphenyl)methylsulfinyl]butan-2-amine
CID 64659770
N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-(3-methylphenyl)methanesulfonamide
CID 119991476
1-[(3-methylphenyl)methylsulfinyl]butan-2-one
CID 64637584
1,3-bis(propylsulfinylmethyl)benzene
CID 139841346
5-benzylsulfinylpentan-1-amine
CID 81329024
2-methyl-8-(3-methylphenyl)octan-2-ol
CID 143822225
5-(2,6-dichlorophenyl)sulfinyl-2,2-dimethylpentan-1-amine
CID 115477764

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-[(3-methylphenyl)methylsulfinyl]hexan-1-amine?
The IUPAC name of 2,2-dimethyl-6-[(3-methylphenyl)methylsulfinyl]hexan-1-amine (CID 106714809) is 2,2-dimethyl-6-[(3-methylphenyl)methylsulfinyl]hexan-1-amine.
What is the SMILES notation for 2,2-dimethyl-6-[(3-methylphenyl)methylsulfinyl]hexan-1-amine?
The canonical SMILES for 2,2-dimethyl-6-[(3-methylphenyl)methylsulfinyl]hexan-1-amine is Cc1cccc(CS(=O)CCCCC(C)(C)CN)c1.
What is the InChIKey of 2,2-dimethyl-6-[(3-methylphenyl)methylsulfinyl]hexan-1-amine?
The InChIKey is QPCMSDOJPOTSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-14-7-6-8-15(11-14)12-19(18)10-5-4-9-16(2,3)13-17/h6-8,11H,4-5,9-10,12-13,17H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-[(3-methylphenyl)methylsulfinyl]hexan-1-amine?
2,2-dimethyl-6-[(3-methylphenyl)methylsulfinyl]hexan-1-amine has a molecular weight of 281.46 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[(3-methylphenyl)methylsulfinyl]hexan-1-amine is sourced from PubChem (CID 106714809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).