2-N-[3-(dimethylamino)propyl]-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine

C13H31N3S — CID 102991983

IUPAC2-N-[3-(dimethylamino)propyl]-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine
SMILESCCSCCC(CN)N(CC)CCCN(C)C
InChIInChI=1S/C13H31N3S/c1-5-16(10-7-9-15(3)4)13(12-14)8-11-17-6-2/h13H,5-12,14H2,1-4H3
InChIKeyPVSMXJBHLNPWGN-UHFFFAOYSA-N
MW261.48 g/mol
LogP1.73
Rot. Bonds11

About 2-N-[3-(dimethylamino)propyl]-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine

2-N-[3-(dimethylamino)propyl]-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine (PubChem CID 102991983) has the molecular formula C13H31N3S and a molecular weight of 261.48 g/mol. Its IUPAC name is 2-N-[3-(dimethylamino)propyl]-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-[3-(dimethylamino)propyl]-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine
PubChem CID102991983
Molecular FormulaC13H31N3S
Molecular Weight261.48 g/mol
Exact Mass261.22
IUPAC Name2-N-[3-(dimethylamino)propyl]-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine
SMILESCCSCCC(CN)N(CC)CCCN(C)C
InChIInChI=1S/C13H31N3S/c1-5-16(10-7-9-15(3)4)13(12-14)8-11-17-6-2/h13H,5-12,14H2,1-4H3
InChIKeyPVSMXJBHLNPWGN-UHFFFAOYSA-N
XLogP1.73
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.48
LogP ≤ 51.73
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-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine
CID 116504124
2-N-[2-(dimethylamino)ethyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine
CID 116504125
4-ethylsulfanyl-2-N,2-N-dipropylbutane-1,2-diamine
CID 116503935
N'-ethyl-N,N-dimethyl-N'-propan-2-ylpropane-1,3-diamine
CID 59289592
4-ethylsulfanyl-2-N-propan-2-yl-2-N-propylbutane-1,2-diamine
CID 116503968
2-N-(1-ethylpiperidin-4-yl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine
CID 116504059
4-ethylsulfanyl-2-N-methyl-2-N-(oxolan-3-yl)butane-1,2-diamine
CID 116504217
3-amino-2-[butyl(ethyl)amino]propan-1-ol
CID 104710797
3-[3-(dimethylamino)propyl-ethylamino]pentanethioamide
CID 102993455
2-N,2-N-dibutylpentane-1,2-diamine
CID 43125906
4-ethylsulfanylbutane-1,2-diamine
CID 116503979
2-N,2-N-diethyloctadecane-1,2-diamine
CID 142627498

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(dimethylamino)propyl]-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine?
The IUPAC name of 2-N-[3-(dimethylamino)propyl]-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine (CID 102991983) is 2-N-[3-(dimethylamino)propyl]-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine.
What is the SMILES notation for 2-N-[3-(dimethylamino)propyl]-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine?
The canonical SMILES for 2-N-[3-(dimethylamino)propyl]-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine is CCSCCC(CN)N(CC)CCCN(C)C.
What is the InChIKey of 2-N-[3-(dimethylamino)propyl]-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine?
The InChIKey is PVSMXJBHLNPWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H31N3S/c1-5-16(10-7-9-15(3)4)13(12-14)8-11-17-6-2/h13H,5-12,14H2,1-4H3.
What are the key properties of 2-N-[3-(dimethylamino)propyl]-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine?
2-N-[3-(dimethylamino)propyl]-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine has a molecular weight of 261.48 g/mol, XLogP of 1.73, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(dimethylamino)propyl]-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine is sourced from PubChem (CID 102991983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).