5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline

C12H17ClN2 — CID 40788179

IUPAC5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline
SMILESC[C@H]1CCCCN1c1ccc(Cl)cc1N
InChIInChI=1S/C12H17ClN2/c1-9-4-2-3-7-15(9)12-6-5-10(13)8-11(12)14/h5-6,8-9H,2-4,7,14H2,1H3/t9-/m0/s1
InChIKeyGUYKONGIFFZKQY-VIFPVBQESA-N
MW224.73 g/mol
LogP3.30
Rot. Bonds1

About 5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline

5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline (PubChem CID 40788179) has the molecular formula C12H17ClN2 and a molecular weight of 224.73 g/mol. Its IUPAC name is 5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline.

Molecular Properties

Compound Name5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline
PubChem CID40788179
Molecular FormulaC12H17ClN2
Molecular Weight224.73 g/mol
Exact Mass224.11
IUPAC Name5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline
SMILESC[C@H]1CCCCN1c1ccc(Cl)cc1N
InChIInChI=1S/C12H17ClN2/c1-9-4-2-3-7-15(9)12-6-5-10(13)8-11(12)14/h5-6,8-9H,2-4,7,14H2,1H3/t9-/m0/s1
InChIKeyGUYKONGIFFZKQY-VIFPVBQESA-N
XLogP3.30
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline?
The IUPAC name of 5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline (CID 40788179) is 5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline.
What is the SMILES notation for 5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline?
The canonical SMILES for 5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline is C[C@H]1CCCCN1c1ccc(Cl)cc1N.
What is the InChIKey of 5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline?
The InChIKey is GUYKONGIFFZKQY-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17ClN2/c1-9-4-2-3-7-15(9)12-6-5-10(13)8-11(12)14/h5-6,8-9H,2-4,7,14H2,1H3/t9-/m0/s1.
What are the key properties of 5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline?
5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline has a molecular weight of 224.73 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline is sourced from PubChem (CID 40788179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).