1-N-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethylbutane-1,2-diamine

C13H24N2S — CID 106012081

IUPAC1-N-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethylbutane-1,2-diamine
SMILESCCc1ccc(CNCC(N)C(C)(C)C)s1
InChIInChI=1S/C13H24N2S/c1-5-10-6-7-11(16-10)8-15-9-12(14)13(2,3)4/h6-7,12,15H,5,8-9,14H2,1-4H3
InChIKeyBMEKHPZCMWWILF-UHFFFAOYSA-N
MW240.42 g/mol
LogP2.77
Rot. Bonds5

About 1-N-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethylbutane-1,2-diamine

1-N-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethylbutane-1,2-diamine (PubChem CID 106012081) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is 1-N-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethylbutane-1,2-diamine
PubChem CID106012081
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC Name1-N-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethylbutane-1,2-diamine
SMILESCCc1ccc(CNCC(N)C(C)(C)C)s1
InChIInChI=1S/C13H24N2S/c1-5-10-6-7-11(16-10)8-15-9-12(14)13(2,3)4/h6-7,12,15H,5,8-9,14H2,1-4H3
InChIKeyBMEKHPZCMWWILF-UHFFFAOYSA-N
XLogP2.77
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine
CID 112555984
1-N-[(5-ethylthiophen-2-yl)methyl]-3-methylpentane-1,2-diamine
CID 106012217
N'-[(5-ethylthiophen-2-yl)methyl]-1-(4-methylphenyl)ethane-1,2-diamine
CID 106313190
N'-[(5-ethylthiophen-2-yl)methyl]ethane-1,2-diamine
CID 62142433
2-amino-N-[(5-ethylthiophen-2-yl)methyl]-2-methylpropanamide
CID 103630100
N-[(5-ethylthiophen-2-yl)methyl]heptan-1-amine
CID 106009218
1-(5-ethylthiophen-2-yl)-3,3-dimethylpentan-2-amine
CID 115842630
2-(2-chloroethyl)-N-[(5-ethylthiophen-2-yl)methyl]pentan-1-amine
CID 106117199
N-[(5-ethylthiophen-2-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 103529513
2,5-diethylthiophene
CID 521294
3-[(5-ethylthiophen-2-yl)methylamino]-2-phenylpropanenitrile
CID 106011074
N-[(5-ethylthiophen-2-yl)methyl]-2-methylpentan-3-amine
CID 61469407

Frequently Asked Questions

What is the IUPAC name of 1-N-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethylbutane-1,2-diamine?
The IUPAC name of 1-N-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethylbutane-1,2-diamine (CID 106012081) is 1-N-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethylbutane-1,2-diamine.
What is the SMILES notation for 1-N-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethylbutane-1,2-diamine?
The canonical SMILES for 1-N-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethylbutane-1,2-diamine is CCc1ccc(CNCC(N)C(C)(C)C)s1.
What is the InChIKey of 1-N-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethylbutane-1,2-diamine?
The InChIKey is BMEKHPZCMWWILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S/c1-5-10-6-7-11(16-10)8-15-9-12(14)13(2,3)4/h6-7,12,15H,5,8-9,14H2,1-4H3.
What are the key properties of 1-N-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethylbutane-1,2-diamine?
1-N-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethylbutane-1,2-diamine has a molecular weight of 240.42 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethylbutane-1,2-diamine is sourced from PubChem (CID 106012081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).