4,4-dimethyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine

C13H27NO2S — CID 65083791

IUPAC4,4-dimethyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine
SMILESCC1(C)CCCC(NCCCS(C)(=O)=O)CC1
InChIInChI=1S/C13H27NO2S/c1-13(2)8-4-6-12(7-9-13)14-10-5-11-17(3,15)16/h12,14H,4-11H2,1-3H3
InChIKeyFPBJFILHEUPIQV-UHFFFAOYSA-N
MW261.43 g/mol
LogP2.37
Rot. Bonds5

About 4,4-dimethyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine

4,4-dimethyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine (PubChem CID 65083791) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is 4,4-dimethyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine.

Molecular Properties

Compound Name4,4-dimethyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine
PubChem CID65083791
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Name4,4-dimethyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine
SMILESCC1(C)CCCC(NCCCS(C)(=O)=O)CC1
InChIInChI=1S/C13H27NO2S/c1-13(2)8-4-6-12(7-9-13)14-10-5-11-17(3,15)16/h12,14H,4-11H2,1-3H3
InChIKeyFPBJFILHEUPIQV-UHFFFAOYSA-N
XLogP2.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4,4-dimethylcycloheptan-1-amine
CID 65082955
4-methyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine
CID 65080083
N-(3-methylsulfonylpropyl)thian-4-amine
CID 61020529
4,4-dimethyl-N-(3-pyrrolidin-1-ylpropyl)cycloheptan-1-amine
CID 65082868
6-[(4,4-dimethylcycloheptyl)amino]hexan-1-ol
CID 114008759
1-ethyl-N-(3-methylsulfonylpropyl)azepan-4-amine
CID 65073233
3-[(4,4-dimethylcycloheptyl)amino]propanoic acid
CID 65084019
N-(2-ethylsulfonylethyl)-3,3-dimethylcyclohexan-1-amine
CID 81422987
N-[3-(2-methylsulfonylethylsulfanyl)propyl]cyclopropanamine
CID 63658882
3-[(4,4-dimethylcycloheptyl)amino]-N-methylpropanamide
CID 65083464
N-(3-fluoropropyl)-4,4-dimethylcyclohexan-1-amine
CID 81105240
N-(3-methylsulfonylpropyl)pyrrolidin-3-amine
CID 79747715

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine?
The IUPAC name of 4,4-dimethyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine (CID 65083791) is 4,4-dimethyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine.
What is the SMILES notation for 4,4-dimethyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine?
The canonical SMILES for 4,4-dimethyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine is CC1(C)CCCC(NCCCS(C)(=O)=O)CC1.
What is the InChIKey of 4,4-dimethyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine?
The InChIKey is FPBJFILHEUPIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-13(2)8-4-6-12(7-9-13)14-10-5-11-17(3,15)16/h12,14H,4-11H2,1-3H3.
What are the key properties of 4,4-dimethyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine?
4,4-dimethyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine has a molecular weight of 261.43 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine is sourced from PubChem (CID 65083791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).