2-N,2-N-bis(2-ethoxyethyl)-4-methylsulfanylbutane-1,2-diamine

C13H30N2O2S — CID 82965661

IUPAC2-N,2-N-bis(2-ethoxyethyl)-4-methylsulfanylbutane-1,2-diamine
SMILESCCOCCN(CCOCC)C(CN)CCSC
InChIInChI=1S/C13H30N2O2S/c1-4-16-9-7-15(8-10-17-5-2)13(12-14)6-11-18-3/h13H,4-12,14H2,1-3H3
InChIKeyNXZXFRFDEBDNDK-UHFFFAOYSA-N
MW278.46 g/mol
LogP1.44
Rot. Bonds13

About 2-N,2-N-bis(2-ethoxyethyl)-4-methylsulfanylbutane-1,2-diamine

2-N,2-N-bis(2-ethoxyethyl)-4-methylsulfanylbutane-1,2-diamine (PubChem CID 82965661) has the molecular formula C13H30N2O2S and a molecular weight of 278.46 g/mol. Its IUPAC name is 2-N,2-N-bis(2-ethoxyethyl)-4-methylsulfanylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N,2-N-bis(2-ethoxyethyl)-4-methylsulfanylbutane-1,2-diamine
PubChem CID82965661
Molecular FormulaC13H30N2O2S
Molecular Weight278.46 g/mol
Exact Mass278.20
IUPAC Name2-N,2-N-bis(2-ethoxyethyl)-4-methylsulfanylbutane-1,2-diamine
SMILESCCOCCN(CCOCC)C(CN)CCSC
InChIInChI=1S/C13H30N2O2S/c1-4-16-9-7-15(8-10-17-5-2)13(12-14)6-11-18-3/h13H,4-12,14H2,1-3H3
InChIKeyNXZXFRFDEBDNDK-UHFFFAOYSA-N
XLogP1.44
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-N-bis(2-ethoxyethyl)octane-1,2-diamine
CID 82965560
2-N-(2-methoxyethyl)-2-N-(3-methoxypropyl)-5-methylsulfanylpentane-1,2-diamine
CID 103088754
2-N-(cyclopropylmethyl)-4-methylsulfanyl-2-N-propylbutane-1,2-diamine
CID 60710078
2-N-cyclopropyl-2-N-(2-methoxyethyl)-4-methylsulfanylbutane-1,2-diamine
CID 61453540
3-N-(2-ethoxyethyl)-3-N-ethylbutane-1,3-diamine
CID 63698411
4-ethylsulfanyl-2-N,2-N-dipropylbutane-1,2-diamine
CID 116503935
2-N-butan-2-yl-2-N-methyl-4-methylsulfanylbutane-1,2-diamine
CID 60810848
2-N-methyl-4-methylsulfanyl-2-N-(1-methylsulfanylbutan-2-yl)butane-1,2-diamine
CID 112658412
2-N-(1-cyclopropylethyl)-2-N-(2-methoxyethyl)-4-methylsulfanylbutane-1,2-diamine
CID 55004208
2-N-cyclopropyl-4-methylsulfanyl-2-N-propylbutane-1,2-diamine
CID 60810845
2-N,2-N-bis(2-ethoxyethyl)-1-N-ethylpentane-1,2-diamine
CID 83046420

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-bis(2-ethoxyethyl)-4-methylsulfanylbutane-1,2-diamine?
The IUPAC name of 2-N,2-N-bis(2-ethoxyethyl)-4-methylsulfanylbutane-1,2-diamine (CID 82965661) is 2-N,2-N-bis(2-ethoxyethyl)-4-methylsulfanylbutane-1,2-diamine.
What is the SMILES notation for 2-N,2-N-bis(2-ethoxyethyl)-4-methylsulfanylbutane-1,2-diamine?
The canonical SMILES for 2-N,2-N-bis(2-ethoxyethyl)-4-methylsulfanylbutane-1,2-diamine is CCOCCN(CCOCC)C(CN)CCSC.
What is the InChIKey of 2-N,2-N-bis(2-ethoxyethyl)-4-methylsulfanylbutane-1,2-diamine?
The InChIKey is NXZXFRFDEBDNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N2O2S/c1-4-16-9-7-15(8-10-17-5-2)13(12-14)6-11-18-3/h13H,4-12,14H2,1-3H3.
What are the key properties of 2-N,2-N-bis(2-ethoxyethyl)-4-methylsulfanylbutane-1,2-diamine?
2-N,2-N-bis(2-ethoxyethyl)-4-methylsulfanylbutane-1,2-diamine has a molecular weight of 278.46 g/mol, XLogP of 1.44, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-bis(2-ethoxyethyl)-4-methylsulfanylbutane-1,2-diamine is sourced from PubChem (CID 82965661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).