3-[[5-(aminomethyl)-2-methylthiophen-3-yl]methoxy]-N,N-dimethylpropan-1-amine

C12H22N2OS — CID 80728700

IUPAC3-[[5-(aminomethyl)-2-methylthiophen-3-yl]methoxy]-N,N-dimethylpropan-1-amine
SMILESCc1sc(CN)cc1COCCCN(C)C
InChIInChI=1S/C12H22N2OS/c1-10-11(7-12(8-13)16-10)9-15-6-4-5-14(2)3/h7H,4-6,8-9,13H2,1-3H3
InChIKeyGRJBFEQNMQKRDZ-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.98
Rot. Bonds7

About 3-[[5-(aminomethyl)-2-methylthiophen-3-yl]methoxy]-N,N-dimethylpropan-1-amine

3-[[5-(aminomethyl)-2-methylthiophen-3-yl]methoxy]-N,N-dimethylpropan-1-amine (PubChem CID 80728700) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 3-[[5-(aminomethyl)-2-methylthiophen-3-yl]methoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[[5-(aminomethyl)-2-methylthiophen-3-yl]methoxy]-N,N-dimethylpropan-1-amine
PubChem CID80728700
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name3-[[5-(aminomethyl)-2-methylthiophen-3-yl]methoxy]-N,N-dimethylpropan-1-amine
SMILESCc1sc(CN)cc1COCCCN(C)C
InChIInChI=1S/C12H22N2OS/c1-10-11(7-12(8-13)16-10)9-15-6-4-5-14(2)3/h7H,4-6,8-9,13H2,1-3H3
InChIKeyGRJBFEQNMQKRDZ-UHFFFAOYSA-N
XLogP1.98
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[[5-(aminomethyl)-2-methylthiophen-3-yl]methoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[[5-(aminomethyl)-2-methylthiophen-3-yl]methoxy]-N,N-dimethylpropan-1-amine (CID 80728700) is 3-[[5-(aminomethyl)-2-methylthiophen-3-yl]methoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[[5-(aminomethyl)-2-methylthiophen-3-yl]methoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[[5-(aminomethyl)-2-methylthiophen-3-yl]methoxy]-N,N-dimethylpropan-1-amine is Cc1sc(CN)cc1COCCCN(C)C.
What is the InChIKey of 3-[[5-(aminomethyl)-2-methylthiophen-3-yl]methoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is GRJBFEQNMQKRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-10-11(7-12(8-13)16-10)9-15-6-4-5-14(2)3/h7H,4-6,8-9,13H2,1-3H3.
What are the key properties of 3-[[5-(aminomethyl)-2-methylthiophen-3-yl]methoxy]-N,N-dimethylpropan-1-amine?
3-[[5-(aminomethyl)-2-methylthiophen-3-yl]methoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 242.39 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(aminomethyl)-2-methylthiophen-3-yl]methoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 80728700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).