2-N-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine

C12H28N2OS — CID 116504124

IUPAC2-N-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine
SMILESCCOCCN(CC)C(CN)CCSCC
InChIInChI=1S/C12H28N2OS/c1-4-14(8-9-15-5-2)12(11-13)7-10-16-6-3/h12H,4-11,13H2,1-3H3
InChIKeyQYDJKNJQSURSKH-UHFFFAOYSA-N
MW248.44 g/mol
LogP1.82
Rot. Bonds11

About 2-N-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine

2-N-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine (PubChem CID 116504124) has the molecular formula C12H28N2OS and a molecular weight of 248.44 g/mol. Its IUPAC name is 2-N-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine
PubChem CID116504124
Molecular FormulaC12H28N2OS
Molecular Weight248.44 g/mol
Exact Mass248.19
IUPAC Name2-N-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine
SMILESCCOCCN(CC)C(CN)CCSCC
InChIInChI=1S/C12H28N2OS/c1-4-14(8-9-15-5-2)12(11-13)7-10-16-6-3/h12H,4-11,13H2,1-3H3
InChIKeyQYDJKNJQSURSKH-UHFFFAOYSA-N
XLogP1.82
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.44
LogP ≤ 51.82
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-N-bis(2-ethoxyethyl)-4-methylsulfanylbutane-1,2-diamine
CID 82965661
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
2-N,2-N-bis(2-ethoxyethyl)octane-1,2-diamine
CID 82965560
3-N-(2-ethoxyethyl)-3-N-ethylbutane-1,3-diamine
CID 63698411
2-N-[2-(dimethylamino)ethyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine
CID 116504125
4-ethylsulfanyl-2-N-propan-2-yl-2-N-propylbutane-1,2-diamine
CID 116503968
2-N-(1-cyclopropylethyl)-4-ethylsulfanyl-2-N-(2-methoxyethyl)butane-1,2-diamine
CID 116504058
2-N-ethyl-2-N-(2-methoxyethyl)octane-1,2-diamine
CID 61448149
tert-butyl N-[4-amino-3-[2-ethoxyethyl(ethyl)amino]butan-2-yl]carbamate
CID 102730097
3-amino-2-[2-ethoxyethyl(ethyl)amino]butan-1-ol
CID 64897671
1-(3,5-difluorophenyl)-N-(2-ethoxyethyl)-N-ethylethane-1,2-diamine
CID 106528666

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine?
The IUPAC name of 2-N-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine (CID 116504124) is 2-N-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine.
What is the SMILES notation for 2-N-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine?
The canonical SMILES for 2-N-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine is CCOCCN(CC)C(CN)CCSCC.
What is the InChIKey of 2-N-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine?
The InChIKey is QYDJKNJQSURSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2OS/c1-4-14(8-9-15-5-2)12(11-13)7-10-16-6-3/h12H,4-11,13H2,1-3H3.
What are the key properties of 2-N-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine?
2-N-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine has a molecular weight of 248.44 g/mol, XLogP of 1.82, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-ethoxyethyl)-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine is sourced from PubChem (CID 116504124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).