N-[2-(2-methylprop-2-enoxy)ethyl]-1-(1-methylsulfanylcyclobutyl)ethane-1,2-diamine

C13H26N2OS — CID 114269890

IUPACN-[2-(2-methylprop-2-enoxy)ethyl]-1-(1-methylsulfanylcyclobutyl)ethane-1,2-diamine
SMILESC=C(C)COCCNC(CN)C1(SC)CCC1
InChIInChI=1S/C13H26N2OS/c1-11(2)10-16-8-7-15-12(9-14)13(17-3)5-4-6-13/h12,15H,1,4-10,14H2,2-3H3
InChIKeyBZHXQRLDSIJXBJ-UHFFFAOYSA-N
MW258.43 g/mol
LogP1.78
Rot. Bonds9

About N-[2-(2-methylprop-2-enoxy)ethyl]-1-(1-methylsulfanylcyclobutyl)ethane-1,2-diamine

N-[2-(2-methylprop-2-enoxy)ethyl]-1-(1-methylsulfanylcyclobutyl)ethane-1,2-diamine (PubChem CID 114269890) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is N-[2-(2-methylprop-2-enoxy)ethyl]-1-(1-methylsulfanylcyclobutyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-(2-methylprop-2-enoxy)ethyl]-1-(1-methylsulfanylcyclobutyl)ethane-1,2-diamine
PubChem CID114269890
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC NameN-[2-(2-methylprop-2-enoxy)ethyl]-1-(1-methylsulfanylcyclobutyl)ethane-1,2-diamine
SMILESC=C(C)COCCNC(CN)C1(SC)CCC1
InChIInChI=1S/C13H26N2OS/c1-11(2)10-16-8-7-15-12(9-14)13(17-3)5-4-6-13/h12,15H,1,4-10,14H2,2-3H3
InChIKeyBZHXQRLDSIJXBJ-UHFFFAOYSA-N
XLogP1.78
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfanylpentane-1,2-diamine
CID 103089093
N-[2-(2-methylprop-2-enoxy)ethyl]-1-(thiolan-3-yl)ethane-1,2-diamine
CID 107132888
3-(aminomethyl)-2-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]thiolan-3-amine
CID 108424368
3-(aminomethyl)-2-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]thian-3-amine
CID 113589210
1-cyclobutyl-N-[2-(2-methylprop-2-enoxy)ethyl]ethane-1,2-diamine
CID 114466177
2-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfanylbutane-1,2-diamine
CID 114466427
4-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]thian-4-amine
CID 114466431
4-ethylsulfanyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]butane-1,2-diamine
CID 114466469

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylprop-2-enoxy)ethyl]-1-(1-methylsulfanylcyclobutyl)ethane-1,2-diamine?
The IUPAC name of N-[2-(2-methylprop-2-enoxy)ethyl]-1-(1-methylsulfanylcyclobutyl)ethane-1,2-diamine (CID 114269890) is N-[2-(2-methylprop-2-enoxy)ethyl]-1-(1-methylsulfanylcyclobutyl)ethane-1,2-diamine.
What is the SMILES notation for N-[2-(2-methylprop-2-enoxy)ethyl]-1-(1-methylsulfanylcyclobutyl)ethane-1,2-diamine?
The canonical SMILES for N-[2-(2-methylprop-2-enoxy)ethyl]-1-(1-methylsulfanylcyclobutyl)ethane-1,2-diamine is C=C(C)COCCNC(CN)C1(SC)CCC1.
What is the InChIKey of N-[2-(2-methylprop-2-enoxy)ethyl]-1-(1-methylsulfanylcyclobutyl)ethane-1,2-diamine?
The InChIKey is BZHXQRLDSIJXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-11(2)10-16-8-7-15-12(9-14)13(17-3)5-4-6-13/h12,15H,1,4-10,14H2,2-3H3.
What are the key properties of N-[2-(2-methylprop-2-enoxy)ethyl]-1-(1-methylsulfanylcyclobutyl)ethane-1,2-diamine?
N-[2-(2-methylprop-2-enoxy)ethyl]-1-(1-methylsulfanylcyclobutyl)ethane-1,2-diamine has a molecular weight of 258.43 g/mol, XLogP of 1.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylprop-2-enoxy)ethyl]-1-(1-methylsulfanylcyclobutyl)ethane-1,2-diamine is sourced from PubChem (CID 114269890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).