4-methyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine

C12H25NO2S — CID 65080083

IUPAC4-methyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine
SMILESCC1CCCC(NCCCS(C)(=O)=O)CC1
InChIInChI=1S/C12H25NO2S/c1-11-5-3-6-12(8-7-11)13-9-4-10-16(2,14)15/h11-13H,3-10H2,1-2H3
InChIKeyLPVPUWSCMAXXAH-UHFFFAOYSA-N
MW247.40 g/mol
LogP1.98
Rot. Bonds5

About 4-methyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine

4-methyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine (PubChem CID 65080083) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 4-methyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine.

Molecular Properties

Compound Name4-methyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine
PubChem CID65080083
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name4-methyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine
SMILESCC1CCCC(NCCCS(C)(=O)=O)CC1
InChIInChI=1S/C12H25NO2S/c1-11-5-3-6-12(8-7-11)13-9-4-10-16(2,14)15/h11-13H,3-10H2,1-2H3
InChIKeyLPVPUWSCMAXXAH-UHFFFAOYSA-N
XLogP1.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 51.98
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

4,4-dimethyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine
CID 65083791
3-methyl-N-(2-methylsulfonylethyl)cyclohexan-1-amine
CID 60920379
N-(3-methylsulfonylpropyl)thian-4-amine
CID 61020529
5-[(4-methylcycloheptyl)amino]pentan-2-ol
CID 106121910
N-[3-(2-methylsulfonylethylsulfanyl)propyl]cyclopropanamine
CID 63658882
1-ethyl-N-(3-methylsulfonylpropyl)azepan-4-amine
CID 65073233
2-(3-methylsulfonylpropylamino)cyclopentan-1-ol
CID 61036604
trans-(1R,2R)-2-(3-methylsulfonylpropylamino)cyclopentan-1-ol
CID 93451298
N-(3-butylsulfonylpropyl)cyclopentanamine
CID 106512483
4-methyl-N-(2-propylsulfonylethyl)cyclohexan-1-amine
CID 103830760
N-[3-(2-methoxyethoxy)propyl]-4-methylcycloheptan-1-amine
CID 65081277
N-(2-methoxyethyl)-4-methylcycloheptan-1-amine
CID 65081207

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine?
The IUPAC name of 4-methyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine (CID 65080083) is 4-methyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine.
What is the SMILES notation for 4-methyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine?
The canonical SMILES for 4-methyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine is CC1CCCC(NCCCS(C)(=O)=O)CC1.
What is the InChIKey of 4-methyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine?
The InChIKey is LPVPUWSCMAXXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-11-5-3-6-12(8-7-11)13-9-4-10-16(2,14)15/h11-13H,3-10H2,1-2H3.
What are the key properties of 4-methyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine?
4-methyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine has a molecular weight of 247.40 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-methylsulfonylpropyl)cycloheptan-1-amine is sourced from PubChem (CID 65080083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).