3-cycloheptyl-N-(2-ethylsulfanylethyl)propan-1-amine

C14H29NS — CID 135128656

IUPAC3-cycloheptyl-N-(2-ethylsulfanylethyl)propan-1-amine
SMILESCCSCCNCCCC1CCCCCC1
InChIInChI=1S/C14H29NS/c1-2-16-13-12-15-11-7-10-14-8-5-3-4-6-9-14/h14-15H,2-13H2,1H3
InChIKeyQBNJRJNUGKRTDB-UHFFFAOYSA-N
MW243.46 g/mol
LogP4.08
Rot. Bonds8

About 3-cycloheptyl-N-(2-ethylsulfanylethyl)propan-1-amine

3-cycloheptyl-N-(2-ethylsulfanylethyl)propan-1-amine (PubChem CID 135128656) has the molecular formula C14H29NS and a molecular weight of 243.46 g/mol. Its IUPAC name is 3-cycloheptyl-N-(2-ethylsulfanylethyl)propan-1-amine.

Molecular Properties

Compound Name3-cycloheptyl-N-(2-ethylsulfanylethyl)propan-1-amine
PubChem CID135128656
Molecular FormulaC14H29NS
Molecular Weight243.46 g/mol
Exact Mass243.20
IUPAC Name3-cycloheptyl-N-(2-ethylsulfanylethyl)propan-1-amine
SMILESCCSCCNCCCC1CCCCCC1
InChIInChI=1S/C14H29NS/c1-2-16-13-12-15-11-7-10-14-8-5-3-4-6-9-14/h14-15H,2-13H2,1H3
InChIKeyQBNJRJNUGKRTDB-UHFFFAOYSA-N
XLogP4.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.46
LogP ≤ 54.08
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 3-cycloheptyl-N-(2-ethylsulfanylethyl)propan-1-amine?
The IUPAC name of 3-cycloheptyl-N-(2-ethylsulfanylethyl)propan-1-amine (CID 135128656) is 3-cycloheptyl-N-(2-ethylsulfanylethyl)propan-1-amine.
What is the SMILES notation for 3-cycloheptyl-N-(2-ethylsulfanylethyl)propan-1-amine?
The canonical SMILES for 3-cycloheptyl-N-(2-ethylsulfanylethyl)propan-1-amine is CCSCCNCCCC1CCCCCC1.
What is the InChIKey of 3-cycloheptyl-N-(2-ethylsulfanylethyl)propan-1-amine?
The InChIKey is QBNJRJNUGKRTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NS/c1-2-16-13-12-15-11-7-10-14-8-5-3-4-6-9-14/h14-15H,2-13H2,1H3.
What are the key properties of 3-cycloheptyl-N-(2-ethylsulfanylethyl)propan-1-amine?
3-cycloheptyl-N-(2-ethylsulfanylethyl)propan-1-amine has a molecular weight of 243.46 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptyl-N-(2-ethylsulfanylethyl)propan-1-amine is sourced from PubChem (CID 135128656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).