(2R,6S)-N-[(3-chlorothiophen-2-yl)methyl]-2,6-dimethyloxan-4-amine

C12H18ClNOS — CID 124732360

IUPAC(2R,6S)-N-[(3-chlorothiophen-2-yl)methyl]-2,6-dimethyloxan-4-amine
SMILESC[C@@H]1CC(NCc2sccc2Cl)C[C@H](C)O1
InChIInChI=1S/C12H18ClNOS/c1-8-5-10(6-9(2)15-8)14-7-12-11(13)3-4-16-12/h3-4,8-10,14H,5-7H2,1-2H3/t8-,9+,10?
InChIKeyJMVPNOZEBIXYQU-ULKQDVFKSA-N
MW259.80 g/mol
LogP3.45
Rot. Bonds3

About (2R,6S)-N-[(3-chlorothiophen-2-yl)methyl]-2,6-dimethyloxan-4-amine

(2R,6S)-N-[(3-chlorothiophen-2-yl)methyl]-2,6-dimethyloxan-4-amine (PubChem CID 124732360) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is (2R,6S)-N-[(3-chlorothiophen-2-yl)methyl]-2,6-dimethyloxan-4-amine.

Molecular Properties

Compound Name(2R,6S)-N-[(3-chlorothiophen-2-yl)methyl]-2,6-dimethyloxan-4-amine
PubChem CID124732360
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC Name(2R,6S)-N-[(3-chlorothiophen-2-yl)methyl]-2,6-dimethyloxan-4-amine
SMILESC[C@@H]1CC(NCc2sccc2Cl)C[C@H](C)O1
InChIInChI=1S/C12H18ClNOS/c1-8-5-10(6-9(2)15-8)14-7-12-11(13)3-4-16-12/h3-4,8-10,14H,5-7H2,1-2H3/t8-,9+,10?
InChIKeyJMVPNOZEBIXYQU-ULKQDVFKSA-N
XLogP3.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chlorothiophen-2-yl)methyl]cyclopropanamine
CID 80645158
2-[[(2,6-dimethyloxan-4-yl)amino]methyl]phenol
CID 115877250
N-[(3-methoxythiophen-2-yl)methyl]-3-methylcyclobutan-1-amine
CID 115711072
N-[(3-bromothiophen-2-yl)methyl]-3-methoxycyclobutan-1-amine
CID 104756829
3-methyl-N-[(2-methylthiophen-3-yl)methyl]cyclobutan-1-amine
CID 130581294
1-N-[(3-ethylthiophen-2-yl)methyl]cyclobutane-1,3-diamine
CID 80562063
2-(3-chlorothiophen-2-yl)-1-(2-methylcyclopropyl)ethanol
CID 130534531
2-methyl-N-[(3-methylthiophen-2-yl)methyl]cyclopropan-1-amine
CID 62397682
N-[(3-methylthiophen-2-yl)methyl]cyclopent-3-en-1-amine
CID 115696483
3-(4-fluorophenyl)-N-[(3-methylthiophen-2-yl)methyl]cyclobutan-1-amine
CID 78952785
3-[(3-chlorothiophen-2-yl)methyl]-N-propylcycloheptan-1-amine
CID 112749641
(3-chlorothiophen-2-yl)methylcarbamic acid
CID 130345010

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-N-[(3-chlorothiophen-2-yl)methyl]-2,6-dimethyloxan-4-amine?
The IUPAC name of (2R,6S)-N-[(3-chlorothiophen-2-yl)methyl]-2,6-dimethyloxan-4-amine (CID 124732360) is (2R,6S)-N-[(3-chlorothiophen-2-yl)methyl]-2,6-dimethyloxan-4-amine.
What is the SMILES notation for (2R,6S)-N-[(3-chlorothiophen-2-yl)methyl]-2,6-dimethyloxan-4-amine?
The canonical SMILES for (2R,6S)-N-[(3-chlorothiophen-2-yl)methyl]-2,6-dimethyloxan-4-amine is C[C@@H]1CC(NCc2sccc2Cl)C[C@H](C)O1.
What is the InChIKey of (2R,6S)-N-[(3-chlorothiophen-2-yl)methyl]-2,6-dimethyloxan-4-amine?
The InChIKey is JMVPNOZEBIXYQU-ULKQDVFKSA-N. The full InChI is InChI=1S/C12H18ClNOS/c1-8-5-10(6-9(2)15-8)14-7-12-11(13)3-4-16-12/h3-4,8-10,14H,5-7H2,1-2H3/t8-,9+,10?.
What are the key properties of (2R,6S)-N-[(3-chlorothiophen-2-yl)methyl]-2,6-dimethyloxan-4-amine?
(2R,6S)-N-[(3-chlorothiophen-2-yl)methyl]-2,6-dimethyloxan-4-amine has a molecular weight of 259.80 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-N-[(3-chlorothiophen-2-yl)methyl]-2,6-dimethyloxan-4-amine is sourced from PubChem (CID 124732360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).