N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-chlorothiophen-2-amine

C9H13ClN2OS — CID 115249189

IUPACN-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-chlorothiophen-2-amine
SMILESNCC1(CNc2ccc(Cl)s2)COC1
InChIInChI=1S/C9H13ClN2OS/c10-7-1-2-8(14-7)12-4-9(3-11)5-13-6-9/h1-2,12H,3-6,11H2
InChIKeyXCQJNKSWKWIXEF-UHFFFAOYSA-N
MW232.74 g/mol
LogP1.79
Rot. Bonds4

About N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-chlorothiophen-2-amine

N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-chlorothiophen-2-amine (PubChem CID 115249189) has the molecular formula C9H13ClN2OS and a molecular weight of 232.74 g/mol. Its IUPAC name is N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-chlorothiophen-2-amine.

Molecular Properties

Compound NameN-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-chlorothiophen-2-amine
PubChem CID115249189
Molecular FormulaC9H13ClN2OS
Molecular Weight232.74 g/mol
Exact Mass232.04
IUPAC NameN-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-chlorothiophen-2-amine
SMILESNCC1(CNc2ccc(Cl)s2)COC1
InChIInChI=1S/C9H13ClN2OS/c10-7-1-2-8(14-7)12-4-9(3-11)5-13-6-9/h1-2,12H,3-6,11H2
InChIKeyXCQJNKSWKWIXEF-UHFFFAOYSA-N
XLogP1.79
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.74
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-chlorothiophen-2-amine?
The IUPAC name of N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-chlorothiophen-2-amine (CID 115249189) is N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-chlorothiophen-2-amine.
What is the SMILES notation for N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-chlorothiophen-2-amine?
The canonical SMILES for N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-chlorothiophen-2-amine is NCC1(CNc2ccc(Cl)s2)COC1.
What is the InChIKey of N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-chlorothiophen-2-amine?
The InChIKey is XCQJNKSWKWIXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2OS/c10-7-1-2-8(14-7)12-4-9(3-11)5-13-6-9/h1-2,12H,3-6,11H2.
What are the key properties of N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-chlorothiophen-2-amine?
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-chlorothiophen-2-amine has a molecular weight of 232.74 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-chlorothiophen-2-amine is sourced from PubChem (CID 115249189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).