N-[(5-chlorothiophen-2-yl)-(oxan-3-yl)methyl]ethanamine

C12H18ClNOS — CID 63012736

IUPACN-[(5-chlorothiophen-2-yl)-(oxan-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)s1)C1CCCOC1
InChIInChI=1S/C12H18ClNOS/c1-2-14-12(9-4-3-7-15-8-9)10-5-6-11(13)16-10/h5-6,9,12,14H,2-4,7-8H2,1H3
InChIKeyVEQLFTSFUFXNDD-UHFFFAOYSA-N
MW259.80 g/mol
LogP3.48
Rot. Bonds4

About N-[(5-chlorothiophen-2-yl)-(oxan-3-yl)methyl]ethanamine

N-[(5-chlorothiophen-2-yl)-(oxan-3-yl)methyl]ethanamine (PubChem CID 63012736) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)-(oxan-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)-(oxan-3-yl)methyl]ethanamine
PubChem CID63012736
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC NameN-[(5-chlorothiophen-2-yl)-(oxan-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)s1)C1CCCOC1
InChIInChI=1S/C12H18ClNOS/c1-2-14-12(9-4-3-7-15-8-9)10-5-6-11(13)16-10/h5-6,9,12,14H,2-4,7-8H2,1H3
InChIKeyVEQLFTSFUFXNDD-UHFFFAOYSA-N
XLogP3.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-chlorothiophen-2-yl)-cycloheptylmethyl]ethanamine
CID 63508833
N-[(2,6-dichlorophenyl)-(oxan-3-yl)methyl]ethanamine
CID 107139269
N-[(5-chlorothiophen-2-yl)-cyclobutylmethyl]propan-1-amine
CID 43497051
N-[(5-chlorothiophen-2-yl)-(2-methylcyclopentyl)methyl]ethanamine
CID 107177424
N-[(4-cyclobutylphenyl)-(oxan-3-yl)methyl]ethanamine
CID 116506203
N-[oxan-3-yl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine
CID 107139188
N-[(5-methylfuran-2-yl)-(oxan-3-yl)methyl]ethanamine
CID 63015763
N-[(2-methyl-1,3-thiazol-4-yl)-(oxan-3-yl)methyl]ethanamine
CID 107138881
N-[(4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methyl]ethanamine
CID 107138788
N-[(5-bromo-4-chlorothiophen-2-yl)-(oxan-3-yl)methyl]propan-1-amine
CID 80531999
N-[oxan-3-yl-(2,4,5-trimethylphenyl)methyl]ethanamine
CID 65332034
N-[oxan-3-yl(pyrimidin-5-yl)methyl]ethanamine
CID 65332037

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)-(oxan-3-yl)methyl]ethanamine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)-(oxan-3-yl)methyl]ethanamine (CID 63012736) is N-[(5-chlorothiophen-2-yl)-(oxan-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)-(oxan-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)-(oxan-3-yl)methyl]ethanamine is CCNC(c1ccc(Cl)s1)C1CCCOC1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)-(oxan-3-yl)methyl]ethanamine?
The InChIKey is VEQLFTSFUFXNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOS/c1-2-14-12(9-4-3-7-15-8-9)10-5-6-11(13)16-10/h5-6,9,12,14H,2-4,7-8H2,1H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)-(oxan-3-yl)methyl]ethanamine?
N-[(5-chlorothiophen-2-yl)-(oxan-3-yl)methyl]ethanamine has a molecular weight of 259.80 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)-(oxan-3-yl)methyl]ethanamine is sourced from PubChem (CID 63012736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).