2-ethyl-N-(2-ethylsulfanylethyl)heptan-1-amine

C13H29NS — CID 135231397

IUPAC2-ethyl-N-(2-ethylsulfanylethyl)heptan-1-amine
SMILESCCCCCC(CC)CNCCSCC
InChIInChI=1S/C13H29NS/c1-4-7-8-9-13(5-2)12-14-10-11-15-6-3/h13-14H,4-12H2,1-3H3
InChIKeyDKMUABZPQMPXHJ-UHFFFAOYSA-N
MW231.45 g/mol
LogP3.94
Rot. Bonds11

About 2-ethyl-N-(2-ethylsulfanylethyl)heptan-1-amine

2-ethyl-N-(2-ethylsulfanylethyl)heptan-1-amine (PubChem CID 135231397) has the molecular formula C13H29NS and a molecular weight of 231.45 g/mol. Its IUPAC name is 2-ethyl-N-(2-ethylsulfanylethyl)heptan-1-amine.

Molecular Properties

Compound Name2-ethyl-N-(2-ethylsulfanylethyl)heptan-1-amine
PubChem CID135231397
Molecular FormulaC13H29NS
Molecular Weight231.45 g/mol
Exact Mass231.20
IUPAC Name2-ethyl-N-(2-ethylsulfanylethyl)heptan-1-amine
SMILESCCCCCC(CC)CNCCSCC
InChIInChI=1S/C13H29NS/c1-4-7-8-9-13(5-2)12-14-10-11-15-6-3/h13-14H,4-12H2,1-3H3
InChIKeyDKMUABZPQMPXHJ-UHFFFAOYSA-N
XLogP3.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.45
LogP ≤ 53.94
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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Related Compounds

2-(2-Cyclohexylbutylamino)ethanethiol
CID 217526
2-(6-Cyclopentylhexylamino)ethanethiol
CID 217530
2-(4-Cyclohexylpentylamino)ethanethiol
CID 217532
7-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]octan-1-amine
CID 107815081
2-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]hexan-1-amine
CID 107820090
2-cyclohexyl-N-(2-methylsulfanylethyl)ethanamine
CID 12017335
2-cyclohexyl-N-[2-(methylthio) ethyl]-ethylamine hydrochloride
CID 22723059
2-cyclopentyl-N-(2-methylsulfanylethyl)ethanamine
CID 22723312
(5R)-N-ethyl-5-(2-methylpropyl)thiolan-3-amine
CID 54471029
N-(cyclohexylmethyl)-2-methylsulfanylethanamine
CID 60663628
3-(2-(Ethylthio)ethyl)piperidine
CID 62356022
1-(cyclopropylmethyl)-N-ethyl-3-(propylsulfanylmethyl)cyclobutan-1-amine
CID 69128321

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-(2-ethylsulfanylethyl)heptan-1-amine?
The IUPAC name of 2-ethyl-N-(2-ethylsulfanylethyl)heptan-1-amine (CID 135231397) is 2-ethyl-N-(2-ethylsulfanylethyl)heptan-1-amine.
What is the SMILES notation for 2-ethyl-N-(2-ethylsulfanylethyl)heptan-1-amine?
The canonical SMILES for 2-ethyl-N-(2-ethylsulfanylethyl)heptan-1-amine is CCCCCC(CC)CNCCSCC.
What is the InChIKey of 2-ethyl-N-(2-ethylsulfanylethyl)heptan-1-amine?
The InChIKey is DKMUABZPQMPXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NS/c1-4-7-8-9-13(5-2)12-14-10-11-15-6-3/h13-14H,4-12H2,1-3H3.
What are the key properties of 2-ethyl-N-(2-ethylsulfanylethyl)heptan-1-amine?
2-ethyl-N-(2-ethylsulfanylethyl)heptan-1-amine has a molecular weight of 231.45 g/mol, XLogP of 3.94, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-(2-ethylsulfanylethyl)heptan-1-amine is sourced from PubChem (CID 135231397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).