N-butan-2-yl-N-butyl-1-(3-methylthiophen-2-yl)ethane-1,2-diamine

C15H28N2S — CID 54940568

IUPACN-butan-2-yl-N-butyl-1-(3-methylthiophen-2-yl)ethane-1,2-diamine
SMILESCCCCN(C(C)CC)C(CN)c1sccc1C
InChIInChI=1S/C15H28N2S/c1-5-7-9-17(13(4)6-2)14(11-16)15-12(3)8-10-18-15/h8,10,13-14H,5-7,9,11,16H2,1-4H3
InChIKeyUHMCSFDTUGTYSU-UHFFFAOYSA-N
MW268.47 g/mol
LogP3.96
Rot. Bonds8

About N-butan-2-yl-N-butyl-1-(3-methylthiophen-2-yl)ethane-1,2-diamine

N-butan-2-yl-N-butyl-1-(3-methylthiophen-2-yl)ethane-1,2-diamine (PubChem CID 54940568) has the molecular formula C15H28N2S and a molecular weight of 268.47 g/mol. Its IUPAC name is N-butan-2-yl-N-butyl-1-(3-methylthiophen-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-butan-2-yl-N-butyl-1-(3-methylthiophen-2-yl)ethane-1,2-diamine
PubChem CID54940568
Molecular FormulaC15H28N2S
Molecular Weight268.47 g/mol
Exact Mass268.20
IUPAC NameN-butan-2-yl-N-butyl-1-(3-methylthiophen-2-yl)ethane-1,2-diamine
SMILESCCCCN(C(C)CC)C(CN)c1sccc1C
InChIInChI=1S/C15H28N2S/c1-5-7-9-17(13(4)6-2)14(11-16)15-12(3)8-10-18-15/h8,10,13-14H,5-7,9,11,16H2,1-4H3
InChIKeyUHMCSFDTUGTYSU-UHFFFAOYSA-N
XLogP3.96
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-butyl-1-(3-methylthiophen-2-yl)ethane-1,2-diamine?
The IUPAC name of N-butan-2-yl-N-butyl-1-(3-methylthiophen-2-yl)ethane-1,2-diamine (CID 54940568) is N-butan-2-yl-N-butyl-1-(3-methylthiophen-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-butan-2-yl-N-butyl-1-(3-methylthiophen-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-butan-2-yl-N-butyl-1-(3-methylthiophen-2-yl)ethane-1,2-diamine is CCCCN(C(C)CC)C(CN)c1sccc1C.
What is the InChIKey of N-butan-2-yl-N-butyl-1-(3-methylthiophen-2-yl)ethane-1,2-diamine?
The InChIKey is UHMCSFDTUGTYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2S/c1-5-7-9-17(13(4)6-2)14(11-16)15-12(3)8-10-18-15/h8,10,13-14H,5-7,9,11,16H2,1-4H3.
What are the key properties of N-butan-2-yl-N-butyl-1-(3-methylthiophen-2-yl)ethane-1,2-diamine?
N-butan-2-yl-N-butyl-1-(3-methylthiophen-2-yl)ethane-1,2-diamine has a molecular weight of 268.47 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-butyl-1-(3-methylthiophen-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 54940568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).