4-tert-butyl-N-(3-methylsulfanylpropyl)cycloheptan-1-amine

C15H31NS — CID 65090080

IUPAC4-tert-butyl-N-(3-methylsulfanylpropyl)cycloheptan-1-amine
SMILESCSCCCNC1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C15H31NS/c1-15(2,3)13-7-5-8-14(10-9-13)16-11-6-12-17-4/h13-14,16H,5-12H2,1-4H3
InChIKeySMMJXGABNCZQMJ-UHFFFAOYSA-N
MW257.49 g/mol
LogP4.32
Rot. Bonds5

About 4-tert-butyl-N-(3-methylsulfanylpropyl)cycloheptan-1-amine

4-tert-butyl-N-(3-methylsulfanylpropyl)cycloheptan-1-amine (PubChem CID 65090080) has the molecular formula C15H31NS and a molecular weight of 257.49 g/mol. Its IUPAC name is 4-tert-butyl-N-(3-methylsulfanylpropyl)cycloheptan-1-amine.

Molecular Properties

Compound Name4-tert-butyl-N-(3-methylsulfanylpropyl)cycloheptan-1-amine
PubChem CID65090080
Molecular FormulaC15H31NS
Molecular Weight257.49 g/mol
Exact Mass257.22
IUPAC Name4-tert-butyl-N-(3-methylsulfanylpropyl)cycloheptan-1-amine
SMILESCSCCCNC1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C15H31NS/c1-15(2,3)13-7-5-8-14(10-9-13)16-11-6-12-17-4/h13-14,16H,5-12H2,1-4H3
InChIKeySMMJXGABNCZQMJ-UHFFFAOYSA-N
XLogP4.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.49
LogP ≤ 54.32
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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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(3-methylsulfanylpropyl)cycloheptan-1-amine?
The IUPAC name of 4-tert-butyl-N-(3-methylsulfanylpropyl)cycloheptan-1-amine (CID 65090080) is 4-tert-butyl-N-(3-methylsulfanylpropyl)cycloheptan-1-amine.
What is the SMILES notation for 4-tert-butyl-N-(3-methylsulfanylpropyl)cycloheptan-1-amine?
The canonical SMILES for 4-tert-butyl-N-(3-methylsulfanylpropyl)cycloheptan-1-amine is CSCCCNC1CCCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-N-(3-methylsulfanylpropyl)cycloheptan-1-amine?
The InChIKey is SMMJXGABNCZQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NS/c1-15(2,3)13-7-5-8-14(10-9-13)16-11-6-12-17-4/h13-14,16H,5-12H2,1-4H3.
What are the key properties of 4-tert-butyl-N-(3-methylsulfanylpropyl)cycloheptan-1-amine?
4-tert-butyl-N-(3-methylsulfanylpropyl)cycloheptan-1-amine has a molecular weight of 257.49 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(3-methylsulfanylpropyl)cycloheptan-1-amine is sourced from PubChem (CID 65090080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).