3-bromo-5-chloro-4-[(3S)-3-methylpiperidin-1-yl]aniline

C12H16BrClN2 — CID 100804913

IUPAC3-bromo-5-chloro-4-[(3S)-3-methylpiperidin-1-yl]aniline
SMILESC[C@H]1CCCN(c2c(Cl)cc(N)cc2Br)C1
InChIInChI=1S/C12H16BrClN2/c1-8-3-2-4-16(7-8)12-10(13)5-9(15)6-11(12)14/h5-6,8H,2-4,7,15H2,1H3/t8-/m0/s1
InChIKeyJELVUIUEUODBKH-QMMMGPOBSA-N
MW303.63 g/mol
LogP3.92
Rot. Bonds1

About 3-bromo-5-chloro-4-[(3S)-3-methylpiperidin-1-yl]aniline

3-bromo-5-chloro-4-[(3S)-3-methylpiperidin-1-yl]aniline (PubChem CID 100804913) has the molecular formula C12H16BrClN2 and a molecular weight of 303.63 g/mol. Its IUPAC name is 3-bromo-5-chloro-4-[(3S)-3-methylpiperidin-1-yl]aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-4-[(3S)-3-methylpiperidin-1-yl]aniline
PubChem CID100804913
Molecular FormulaC12H16BrClN2
Molecular Weight303.63 g/mol
Exact Mass302.02
IUPAC Name3-bromo-5-chloro-4-[(3S)-3-methylpiperidin-1-yl]aniline
SMILESC[C@H]1CCCN(c2c(Cl)cc(N)cc2Br)C1
InChIInChI=1S/C12H16BrClN2/c1-8-3-2-4-16(7-8)12-10(13)5-9(15)6-11(12)14/h5-6,8H,2-4,7,15H2,1H3/t8-/m0/s1
InChIKeyJELVUIUEUODBKH-QMMMGPOBSA-N
XLogP3.92
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 ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-bromo-5-chloro-4-[(3S)-3-methylpiperidin-1-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-5-ethyl-4-[(3R)-3-methylpiperidin-1-yl]aniline
CID 100804820
5-chloro-4-fluoro-2-(3-methylpiperidin-1-yl)aniline
CID 66079508
3,5-dichloro-4-(3-methylpiperidin-1-yl)sulfonylaniline
CID 43257079
3-fluoro-4-[(3S)-3-methylpiperidin-1-yl]aniline
CID 28664912
3,5-dibromo-4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]aniline
CID 100804917
4-chloro-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-amine
CID 31537614
ethyl 5-amino-3-chloro-2-(4-methylazepan-1-yl)benzoate
CID 107195883
5-amino-2-methyl-3-(3-methylpiperidin-1-yl)benzenesulfonamide
CID 79897251
3,5-dibromo-4-(2-methylpiperidin-1-yl)aniline
CID 91681196
5-bromo-2-(3-methylpiperidin-1-yl)pyridin-3-amine
CID 61228660
5-bromo-4-chloro-2-(3-methylpiperidin-1-yl)pyrimidine
CID 130053500
3-bromo-4-[(3-methylpiperidin-1-yl)methyl]aniline
CID 60795850

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-4-[(3S)-3-methylpiperidin-1-yl]aniline?
The IUPAC name of 3-bromo-5-chloro-4-[(3S)-3-methylpiperidin-1-yl]aniline (CID 100804913) is 3-bromo-5-chloro-4-[(3S)-3-methylpiperidin-1-yl]aniline.
What is the SMILES notation for 3-bromo-5-chloro-4-[(3S)-3-methylpiperidin-1-yl]aniline?
The canonical SMILES for 3-bromo-5-chloro-4-[(3S)-3-methylpiperidin-1-yl]aniline is C[C@H]1CCCN(c2c(Cl)cc(N)cc2Br)C1.
What is the InChIKey of 3-bromo-5-chloro-4-[(3S)-3-methylpiperidin-1-yl]aniline?
The InChIKey is JELVUIUEUODBKH-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16BrClN2/c1-8-3-2-4-16(7-8)12-10(13)5-9(15)6-11(12)14/h5-6,8H,2-4,7,15H2,1H3/t8-/m0/s1.
What are the key properties of 3-bromo-5-chloro-4-[(3S)-3-methylpiperidin-1-yl]aniline?
3-bromo-5-chloro-4-[(3S)-3-methylpiperidin-1-yl]aniline has a molecular weight of 303.63 g/mol, XLogP of 3.92, 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-4-[(3S)-3-methylpiperidin-1-yl]aniline is sourced from PubChem (CID 100804913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).