N'-methyl-N'-[2-(3-methylthiophen-2-yl)ethyl]butane-1,4-diamine

C12H22N2S — CID 115201578

IUPACN'-methyl-N'-[2-(3-methylthiophen-2-yl)ethyl]butane-1,4-diamine
SMILESCc1ccsc1CCN(C)CCCCN
InChIInChI=1S/C12H22N2S/c1-11-6-10-15-12(11)5-9-14(2)8-4-3-7-13/h6,10H,3-5,7-9,13H2,1-2H3
InChIKeyHWQMCQBKJXNSDW-UHFFFAOYSA-N
MW226.39 g/mol
LogP2.27
Rot. Bonds7

About N'-methyl-N'-[2-(3-methylthiophen-2-yl)ethyl]butane-1,4-diamine

N'-methyl-N'-[2-(3-methylthiophen-2-yl)ethyl]butane-1,4-diamine (PubChem CID 115201578) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is N'-methyl-N'-[2-(3-methylthiophen-2-yl)ethyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-methyl-N'-[2-(3-methylthiophen-2-yl)ethyl]butane-1,4-diamine
PubChem CID115201578
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC NameN'-methyl-N'-[2-(3-methylthiophen-2-yl)ethyl]butane-1,4-diamine
SMILESCc1ccsc1CCN(C)CCCCN
InChIInChI=1S/C12H22N2S/c1-11-6-10-15-12(11)5-9-14(2)8-4-3-7-13/h6,10H,3-5,7-9,13H2,1-2H3
InChIKeyHWQMCQBKJXNSDW-UHFFFAOYSA-N
XLogP2.27
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 52.27
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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Related Compounds

N'-methyl-N'-(2-thiophen-2-ylethyl)heptane-1,7-diamine
CID 79488346
methyl-[2-(3-methylthiophen-2-yl)ethyl]cyanamide
CID 117043598
3-[methyl-[2-(3-methylthiophen-2-yl)ethyl]amino]propane-1,2-diol
CID 115122472
3-(3-methylthiophen-2-yl)propan-1-ol
CID 55267212
2-(3-bromopropyl)-3-methylthiophene
CID 19688419
3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-1-ol
CID 115216990
3-methyl-2-[[methyl-[2-(3-methylthiophen-2-yl)ethyl]amino]methyl]butanenitrile
CID 115254717
N'-methyl-N-[(3-methylthiophen-2-yl)methyl]-N'-pentylethane-1,2-diamine
CID 62561880
2-hexyl-3-methylthiophene
CID 69043695
2-[2-(3-methylthiophen-2-yl)ethoxy]ethanamine
CID 65305403
N'-(3-aminopropyl)-N'-methylbutane-1,4-diamine
CID 13307740
4-amino-N-methyl-N-[(3-methylthiophen-2-yl)methyl]butanamide
CID 60939275

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-[2-(3-methylthiophen-2-yl)ethyl]butane-1,4-diamine?
The IUPAC name of N'-methyl-N'-[2-(3-methylthiophen-2-yl)ethyl]butane-1,4-diamine (CID 115201578) is N'-methyl-N'-[2-(3-methylthiophen-2-yl)ethyl]butane-1,4-diamine.
What is the SMILES notation for N'-methyl-N'-[2-(3-methylthiophen-2-yl)ethyl]butane-1,4-diamine?
The canonical SMILES for N'-methyl-N'-[2-(3-methylthiophen-2-yl)ethyl]butane-1,4-diamine is Cc1ccsc1CCN(C)CCCCN.
What is the InChIKey of N'-methyl-N'-[2-(3-methylthiophen-2-yl)ethyl]butane-1,4-diamine?
The InChIKey is HWQMCQBKJXNSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-11-6-10-15-12(11)5-9-14(2)8-4-3-7-13/h6,10H,3-5,7-9,13H2,1-2H3.
What are the key properties of N'-methyl-N'-[2-(3-methylthiophen-2-yl)ethyl]butane-1,4-diamine?
N'-methyl-N'-[2-(3-methylthiophen-2-yl)ethyl]butane-1,4-diamine has a molecular weight of 226.39 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-[2-(3-methylthiophen-2-yl)ethyl]butane-1,4-diamine is sourced from PubChem (CID 115201578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).