N'-methyl-N'-(3-methylbutyl)-N-[(3-methylthiophen-2-yl)methyl]ethane-1,2-diamine

C14H26N2S — CID 62556353

IUPACN'-methyl-N'-(3-methylbutyl)-N-[(3-methylthiophen-2-yl)methyl]ethane-1,2-diamine
SMILESCc1ccsc1CNCCN(C)CCC(C)C
InChIInChI=1S/C14H26N2S/c1-12(2)5-8-16(4)9-7-15-11-14-13(3)6-10-17-14/h6,10,12,15H,5,7-9,11H2,1-4H3
InChIKeyPPTMNGHUHMFEDL-UHFFFAOYSA-N
MW254.44 g/mol
LogP3.12
Rot. Bonds8

About N'-methyl-N'-(3-methylbutyl)-N-[(3-methylthiophen-2-yl)methyl]ethane-1,2-diamine

N'-methyl-N'-(3-methylbutyl)-N-[(3-methylthiophen-2-yl)methyl]ethane-1,2-diamine (PubChem CID 62556353) has the molecular formula C14H26N2S and a molecular weight of 254.44 g/mol. Its IUPAC name is N'-methyl-N'-(3-methylbutyl)-N-[(3-methylthiophen-2-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-methyl-N'-(3-methylbutyl)-N-[(3-methylthiophen-2-yl)methyl]ethane-1,2-diamine
PubChem CID62556353
Molecular FormulaC14H26N2S
Molecular Weight254.44 g/mol
Exact Mass254.18
IUPAC NameN'-methyl-N'-(3-methylbutyl)-N-[(3-methylthiophen-2-yl)methyl]ethane-1,2-diamine
SMILESCc1ccsc1CNCCN(C)CCC(C)C
InChIInChI=1S/C14H26N2S/c1-12(2)5-8-16(4)9-7-15-11-14-13(3)6-10-17-14/h6,10,12,15H,5,7-9,11H2,1-4H3
InChIKeyPPTMNGHUHMFEDL-UHFFFAOYSA-N
XLogP3.12
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-(3-methylbutyl)-N-[(3-methylthiophen-2-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-methyl-N'-(3-methylbutyl)-N-[(3-methylthiophen-2-yl)methyl]ethane-1,2-diamine (CID 62556353) is N'-methyl-N'-(3-methylbutyl)-N-[(3-methylthiophen-2-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-methyl-N'-(3-methylbutyl)-N-[(3-methylthiophen-2-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-methyl-N'-(3-methylbutyl)-N-[(3-methylthiophen-2-yl)methyl]ethane-1,2-diamine is Cc1ccsc1CNCCN(C)CCC(C)C.
What is the InChIKey of N'-methyl-N'-(3-methylbutyl)-N-[(3-methylthiophen-2-yl)methyl]ethane-1,2-diamine?
The InChIKey is PPTMNGHUHMFEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2S/c1-12(2)5-8-16(4)9-7-15-11-14-13(3)6-10-17-14/h6,10,12,15H,5,7-9,11H2,1-4H3.
What are the key properties of N'-methyl-N'-(3-methylbutyl)-N-[(3-methylthiophen-2-yl)methyl]ethane-1,2-diamine?
N'-methyl-N'-(3-methylbutyl)-N-[(3-methylthiophen-2-yl)methyl]ethane-1,2-diamine has a molecular weight of 254.44 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-(3-methylbutyl)-N-[(3-methylthiophen-2-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 62556353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).