2-N-[2-(dimethylamino)ethyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine

C11H27N3S — CID 116504125

IUPAC2-N-[2-(dimethylamino)ethyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine
SMILESCCSCCC(CN)N(C)CCN(C)C
InChIInChI=1S/C11H27N3S/c1-5-15-9-6-11(10-12)14(4)8-7-13(2)3/h11H,5-10,12H2,1-4H3
InChIKeyOGCCKMVJKPXISD-UHFFFAOYSA-N
MW233.42 g/mol
LogP0.95
Rot. Bonds9

About 2-N-[2-(dimethylamino)ethyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine

2-N-[2-(dimethylamino)ethyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine (PubChem CID 116504125) has the molecular formula C11H27N3S and a molecular weight of 233.42 g/mol. Its IUPAC name is 2-N-[2-(dimethylamino)ethyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-(dimethylamino)ethyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine
PubChem CID116504125
Molecular FormulaC11H27N3S
Molecular Weight233.42 g/mol
Exact Mass233.19
IUPAC Name2-N-[2-(dimethylamino)ethyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine
SMILESCCSCCC(CN)N(C)CCN(C)C
InChIInChI=1S/C11H27N3S/c1-5-15-9-6-11(10-12)14(4)8-7-13(2)3/h11H,5-10,12H2,1-4H3
InChIKeyOGCCKMVJKPXISD-UHFFFAOYSA-N
XLogP0.95
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.42
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-N-[3-(dimethylamino)propyl]-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine
CID 102991983
4-ethylsulfanyl-2-N,2-N-dipropylbutane-1,2-diamine
CID 116503935
4-ethylsulfanyl-2-N-propan-2-yl-2-N-propylbutane-1,2-diamine
CID 116503968
4-ethylsulfanyl-2-N-methyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine
CID 116504029
2-N-[(2-bromophenyl)methyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine
CID 116504016
2-N-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine
CID 116504124
2-N-(4-ethylphenyl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine
CID 116504073
2-N-(1-ethylpiperidin-4-yl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine
CID 116504059
4-ethylsulfanylbutane-1,2-diamine
CID 116503979
4-ethylsulfanyl-2-N-methyl-2-N-(oxolan-3-yl)butane-1,2-diamine
CID 116504217
2-N-[2-(dimethylamino)ethyl]-4-methoxy-2-N,4-dimethylpentane-1,2-diamine
CID 106675701
2-N-(1-cyclopropylethyl)-4-ethylsulfanyl-2-N-(2-methoxyethyl)butane-1,2-diamine
CID 116504058

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(dimethylamino)ethyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine?
The IUPAC name of 2-N-[2-(dimethylamino)ethyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine (CID 116504125) is 2-N-[2-(dimethylamino)ethyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine.
What is the SMILES notation for 2-N-[2-(dimethylamino)ethyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine?
The canonical SMILES for 2-N-[2-(dimethylamino)ethyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine is CCSCCC(CN)N(C)CCN(C)C.
What is the InChIKey of 2-N-[2-(dimethylamino)ethyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine?
The InChIKey is OGCCKMVJKPXISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H27N3S/c1-5-15-9-6-11(10-12)14(4)8-7-13(2)3/h11H,5-10,12H2,1-4H3.
What are the key properties of 2-N-[2-(dimethylamino)ethyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine?
2-N-[2-(dimethylamino)ethyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine has a molecular weight of 233.42 g/mol, XLogP of 0.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(dimethylamino)ethyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine is sourced from PubChem (CID 116504125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).