7-[3-ethyl-4-(2-ethylsulfanylethyl)cyclopentyl]-N-methylheptan-1-amine

C19H39NS — CID 130382797

IUPAC7-[3-ethyl-4-(2-ethylsulfanylethyl)cyclopentyl]-N-methylheptan-1-amine
SMILESCCSCCC1CC(CCCCCCCNC)CC1CC
InChIInChI=1S/C19H39NS/c1-4-18-15-17(16-19(18)12-14-21-5-2)11-9-7-6-8-10-13-20-3/h17-20H,4-16H2,1-3H3
InChIKeyKSTMYJHJJLNNQK-UHFFFAOYSA-N
MW313.60 g/mol
LogP5.74
Rot. Bonds13

About 7-[3-ethyl-4-(2-ethylsulfanylethyl)cyclopentyl]-N-methylheptan-1-amine

7-[3-ethyl-4-(2-ethylsulfanylethyl)cyclopentyl]-N-methylheptan-1-amine (PubChem CID 130382797) has the molecular formula C19H39NS and a molecular weight of 313.60 g/mol. Its IUPAC name is 7-[3-ethyl-4-(2-ethylsulfanylethyl)cyclopentyl]-N-methylheptan-1-amine.

Molecular Properties

Compound Name7-[3-ethyl-4-(2-ethylsulfanylethyl)cyclopentyl]-N-methylheptan-1-amine
PubChem CID130382797
Molecular FormulaC19H39NS
Molecular Weight313.60 g/mol
Exact Mass313.28
IUPAC Name7-[3-ethyl-4-(2-ethylsulfanylethyl)cyclopentyl]-N-methylheptan-1-amine
SMILESCCSCCC1CC(CCCCCCCNC)CC1CC
InChIInChI=1S/C19H39NS/c1-4-18-15-17(16-19(18)12-14-21-5-2)11-9-7-6-8-10-13-20-3/h17-20H,4-16H2,1-3H3
InChIKeyKSTMYJHJJLNNQK-UHFFFAOYSA-N
XLogP5.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.60
LogP ≤ 55.74
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 7-[3-ethyl-4-(2-ethylsulfanylethyl)cyclopentyl]-N-methylheptan-1-amine?
The IUPAC name of 7-[3-ethyl-4-(2-ethylsulfanylethyl)cyclopentyl]-N-methylheptan-1-amine (CID 130382797) is 7-[3-ethyl-4-(2-ethylsulfanylethyl)cyclopentyl]-N-methylheptan-1-amine.
What is the SMILES notation for 7-[3-ethyl-4-(2-ethylsulfanylethyl)cyclopentyl]-N-methylheptan-1-amine?
The canonical SMILES for 7-[3-ethyl-4-(2-ethylsulfanylethyl)cyclopentyl]-N-methylheptan-1-amine is CCSCCC1CC(CCCCCCCNC)CC1CC.
What is the InChIKey of 7-[3-ethyl-4-(2-ethylsulfanylethyl)cyclopentyl]-N-methylheptan-1-amine?
The InChIKey is KSTMYJHJJLNNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NS/c1-4-18-15-17(16-19(18)12-14-21-5-2)11-9-7-6-8-10-13-20-3/h17-20H,4-16H2,1-3H3.
What are the key properties of 7-[3-ethyl-4-(2-ethylsulfanylethyl)cyclopentyl]-N-methylheptan-1-amine?
7-[3-ethyl-4-(2-ethylsulfanylethyl)cyclopentyl]-N-methylheptan-1-amine has a molecular weight of 313.60 g/mol, XLogP of 5.74, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-ethyl-4-(2-ethylsulfanylethyl)cyclopentyl]-N-methylheptan-1-amine is sourced from PubChem (CID 130382797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).