N-[(5-chlorothiophen-2-yl)methyl]-1-(3,3-dimethylpiperidin-2-yl)methanamine

C13H21ClN2S — CID 114084469

IUPACN-[(5-chlorothiophen-2-yl)methyl]-1-(3,3-dimethylpiperidin-2-yl)methanamine
SMILESCC1(C)CCCNC1CNCc1ccc(Cl)s1
InChIInChI=1S/C13H21ClN2S/c1-13(2)6-3-7-16-11(13)9-15-8-10-4-5-12(14)17-10/h4-5,11,15-16H,3,6-9H2,1-2H3
InChIKeyMBDZPVWWZIOHHC-UHFFFAOYSA-N
MW272.84 g/mol
LogP3.27
Rot. Bonds4

About N-[(5-chlorothiophen-2-yl)methyl]-1-(3,3-dimethylpiperidin-2-yl)methanamine

N-[(5-chlorothiophen-2-yl)methyl]-1-(3,3-dimethylpiperidin-2-yl)methanamine (PubChem CID 114084469) has the molecular formula C13H21ClN2S and a molecular weight of 272.84 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-1-(3,3-dimethylpiperidin-2-yl)methanamine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-1-(3,3-dimethylpiperidin-2-yl)methanamine
PubChem CID114084469
Molecular FormulaC13H21ClN2S
Molecular Weight272.84 g/mol
Exact Mass272.11
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-1-(3,3-dimethylpiperidin-2-yl)methanamine
SMILESCC1(C)CCCNC1CNCc1ccc(Cl)s1
InChIInChI=1S/C13H21ClN2S/c1-13(2)6-3-7-16-11(13)9-15-8-10-4-5-12(14)17-10/h4-5,11,15-16H,3,6-9H2,1-2H3
InChIKeyMBDZPVWWZIOHHC-UHFFFAOYSA-N
XLogP3.27
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.84
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1-(3,3-dimethylpiperidin-2-yl)methanamine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1-(3,3-dimethylpiperidin-2-yl)methanamine (CID 114084469) is N-[(5-chlorothiophen-2-yl)methyl]-1-(3,3-dimethylpiperidin-2-yl)methanamine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-1-(3,3-dimethylpiperidin-2-yl)methanamine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-1-(3,3-dimethylpiperidin-2-yl)methanamine is CC1(C)CCCNC1CNCc1ccc(Cl)s1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-1-(3,3-dimethylpiperidin-2-yl)methanamine?
The InChIKey is MBDZPVWWZIOHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2S/c1-13(2)6-3-7-16-11(13)9-15-8-10-4-5-12(14)17-10/h4-5,11,15-16H,3,6-9H2,1-2H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-1-(3,3-dimethylpiperidin-2-yl)methanamine?
N-[(5-chlorothiophen-2-yl)methyl]-1-(3,3-dimethylpiperidin-2-yl)methanamine has a molecular weight of 272.84 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-1-(3,3-dimethylpiperidin-2-yl)methanamine is sourced from PubChem (CID 114084469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).