3-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,3-diamine

C11H20N2S — CID 115200758

IUPAC3-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,3-diamine
SMILESCC(C)(N)CCNCCc1cccs1
InChIInChI=1S/C11H20N2S/c1-11(2,12)6-8-13-7-5-10-4-3-9-14-10/h3-4,9,13H,5-8,12H2,1-2H3
InChIKeyKXJUPYDTXVNUEG-UHFFFAOYSA-N
MW212.36 g/mol
LogP2.01
Rot. Bonds6

About 3-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,3-diamine

3-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,3-diamine (PubChem CID 115200758) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 3-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,3-diamine.

Molecular Properties

Compound Name3-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,3-diamine
PubChem CID115200758
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name3-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,3-diamine
SMILESCC(C)(N)CCNCCc1cccs1
InChIInChI=1S/C11H20N2S/c1-11(2,12)6-8-13-7-5-10-4-3-9-14-10/h3-4,9,13H,5-8,12H2,1-2H3
InChIKeyKXJUPYDTXVNUEG-UHFFFAOYSA-N
XLogP2.01
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(2-thiophen-2-ylethylamino)butan-2-ol
CID 79361899
2,2-dimethyl-4-(2-thiophen-2-ylethylamino)butanenitrile
CID 65248968
N-methyl-N'-(2-thiophen-2-ylethyl)methanediamine
CID 115227113
N-(bromomethyl)-2-thiophen-2-ylethanamine
CID 115262160
2-chloro-N-(2-thiophen-2-ylethyl)propan-1-amine
CID 65024360
N-(2-thiophen-2-ylethyl)pent-3-yn-1-amine
CID 104806086
3-methoxy-N-(2-thiophen-2-ylethyl)propan-1-amine
CID 60925441
3-cyclopentyl-N-(2-thiophen-2-ylethyl)propan-1-amine
CID 106010634
N-[2-(2-methylpropylsulfanyl)ethyl]-2-thiophen-2-ylethanamine
CID 62577565
2-methyl-1-thiophen-2-ylpropan-2-amine
CID 13096683
2-methyl-N-(2-thiophen-2-ylethyl)butan-1-amine
CID 43201407
2-methyl-4-(thiophen-2-ylmethylamino)butan-2-ol
CID 79359757

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,3-diamine?
The IUPAC name of 3-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,3-diamine (CID 115200758) is 3-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,3-diamine.
What is the SMILES notation for 3-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,3-diamine?
The canonical SMILES for 3-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,3-diamine is CC(C)(N)CCNCCc1cccs1.
What is the InChIKey of 3-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,3-diamine?
The InChIKey is KXJUPYDTXVNUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-11(2,12)6-8-13-7-5-10-4-3-9-14-10/h3-4,9,13H,5-8,12H2,1-2H3.
What are the key properties of 3-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,3-diamine?
3-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,3-diamine has a molecular weight of 212.36 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,3-diamine is sourced from PubChem (CID 115200758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).