4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]oxan-4-amine

C13H22N2OS — CID 113280989

IUPAC4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]oxan-4-amine
SMILESCc1cc(CNCC2(N)CCOCC2)sc1C
InChIInChI=1S/C13H22N2OS/c1-10-7-12(17-11(10)2)8-15-9-13(14)3-5-16-6-4-13/h7,15H,3-6,8-9,14H2,1-2H3
InChIKeyRCDSNGRUPXHPKD-UHFFFAOYSA-N
MW254.40 g/mol
LogP1.96
Rot. Bonds4

About 4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]oxan-4-amine

4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]oxan-4-amine (PubChem CID 113280989) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]oxan-4-amine.

Molecular Properties

Compound Name4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]oxan-4-amine
PubChem CID113280989
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]oxan-4-amine
SMILESCc1cc(CNCC2(N)CCOCC2)sc1C
InChIInChI=1S/C13H22N2OS/c1-10-7-12(17-11(10)2)8-15-9-13(14)3-5-16-6-4-13/h7,15H,3-6,8-9,14H2,1-2H3
InChIKeyRCDSNGRUPXHPKD-UHFFFAOYSA-N
XLogP1.96
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(aminomethyl)cycloheptyl]methyl]-1-(4,5-dimethylthiophen-2-yl)methanamine
CID 115445033
2-[1-(aminomethyl)cyclobutyl]-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 81171143
1-(4,5-dimethylthiophen-2-yl)-N-[(2-methylpyrrolidin-2-yl)methyl]methanamine
CID 65241098
N-[(4,5-dimethylthiophen-2-yl)methyl]-2,2,2-trifluoroethanamine
CID 65238850
N-[(4,5-dimethylthiophen-2-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79903616
N-[(4,5-dimethylthiophen-2-yl)methyl]-3-fluoropropan-1-amine
CID 81105748
4-[(1,3-thiazol-4-ylmethylamino)methyl]oxan-4-amine
CID 115295514
N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 65238696
1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-N,2-dimethylpropane-1,2-diamine
CID 65241400
1-[[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312589
1-(4,5-dimethylthiophen-2-yl)-N-[(3-propylpiperidin-3-yl)methyl]methanamine
CID 65241401
1-[[(2,3,5,6-tetramethylphenyl)methylamino]methyl]cyclopropan-1-amine
CID 115256643

Frequently Asked Questions

What is the IUPAC name of 4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]oxan-4-amine?
The IUPAC name of 4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]oxan-4-amine (CID 113280989) is 4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]oxan-4-amine.
What is the SMILES notation for 4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]oxan-4-amine?
The canonical SMILES for 4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]oxan-4-amine is Cc1cc(CNCC2(N)CCOCC2)sc1C.
What is the InChIKey of 4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]oxan-4-amine?
The InChIKey is RCDSNGRUPXHPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-10-7-12(17-11(10)2)8-15-9-13(14)3-5-16-6-4-13/h7,15H,3-6,8-9,14H2,1-2H3.
What are the key properties of 4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]oxan-4-amine?
4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]oxan-4-amine has a molecular weight of 254.40 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]oxan-4-amine is sourced from PubChem (CID 113280989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).