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

C12H16BrClN2 — CID 94068311

IUPAC3-bromo-5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline
SMILESC[C@H]1CCCCN1c1c(N)cc(Cl)cc1Br
InChIInChI=1S/C12H16BrClN2/c1-8-4-2-3-5-16(8)12-10(13)6-9(14)7-11(12)15/h6-8H,2-5,15H2,1H3/t8-/m0/s1
InChIKeyJQJPUYYDWKVSAA-QMMMGPOBSA-N
MW303.63 g/mol
LogP4.06
Rot. Bonds1

About 3-bromo-5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline

3-bromo-5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline (PubChem CID 94068311) has the molecular formula C12H16BrClN2 and a molecular weight of 303.63 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline
PubChem CID94068311
Molecular FormulaC12H16BrClN2
Molecular Weight303.63 g/mol
Exact Mass302.02
IUPAC Name3-bromo-5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline
SMILESC[C@H]1CCCCN1c1c(N)cc(Cl)cc1Br
InChIInChI=1S/C12H16BrClN2/c1-8-4-2-3-5-16(8)12-10(13)6-9(14)7-11(12)15/h6-8H,2-5,15H2,1H3/t8-/m0/s1
InChIKeyJQJPUYYDWKVSAA-QMMMGPOBSA-N
XLogP4.06
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.63
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-dibromo-4-(2-methylpiperidin-1-yl)aniline
CID 91681196
5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline
CID 40788179
3-amino-5-chloro-4-[(2R)-2-methylpiperidin-1-yl]benzoic acid
CID 95362363
1-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine
CID 50880027
(2S)-1-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine
CID 94068344
2-bromo-5-chloro-3-(2-methylpiperidin-1-yl)sulfonylaniline
CID 55152333
3-chloro-5-methoxy-4-[(2S)-2-methylpiperidin-1-yl]aniline
CID 94671621
ethyl 3-amino-5-chloro-4-[(2S)-2-methylpiperidin-1-yl]benzoate
CID 95362359
2-methyl-4-(2-methylpiperidin-1-yl)aniline
CID 43384883
1-(2-bromo-6-methyl-4-nitrophenyl)-2-methylpiperidine
CID 50880046
5-amino-3-chloro-2-(2-methylpiperidin-1-yl)benzamide
CID 107192408
4,5-dimethyl-2-[(2S)-2-methylpiperidin-1-yl]aniline
CID 94675572

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline?
The IUPAC name of 3-bromo-5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline (CID 94068311) is 3-bromo-5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline?
The canonical SMILES for 3-bromo-5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline is C[C@H]1CCCCN1c1c(N)cc(Cl)cc1Br.
What is the InChIKey of 3-bromo-5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline?
The InChIKey is JQJPUYYDWKVSAA-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16BrClN2/c1-8-4-2-3-5-16(8)12-10(13)6-9(14)7-11(12)15/h6-8H,2-5,15H2,1H3/t8-/m0/s1.
What are the key properties of 3-bromo-5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline?
3-bromo-5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline has a molecular weight of 303.63 g/mol, XLogP of 4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline is sourced from PubChem (CID 94068311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).