(4-amino-3-methylpiperidin-1-yl)-(2-bromo-4-chlorophenyl)methanone

C13H16BrClN2O — CID 103807096

IUPAC(4-amino-3-methylpiperidin-1-yl)-(2-bromo-4-chlorophenyl)methanone
SMILESCC1CN(C(=O)c2ccc(Cl)cc2Br)CCC1N
InChIInChI=1S/C13H16BrClN2O/c1-8-7-17(5-4-12(8)16)13(18)10-3-2-9(15)6-11(10)14/h2-3,6,8,12H,4-5,7,16H2,1H3
InChIKeyIUHJEUMXDKUKGT-UHFFFAOYSA-N
MW331.64 g/mol
LogP2.91
Rot. Bonds1

About (4-amino-3-methylpiperidin-1-yl)-(2-bromo-4-chlorophenyl)methanone

(4-amino-3-methylpiperidin-1-yl)-(2-bromo-4-chlorophenyl)methanone (PubChem CID 103807096) has the molecular formula C13H16BrClN2O and a molecular weight of 331.64 g/mol. Its IUPAC name is (4-amino-3-methylpiperidin-1-yl)-(2-bromo-4-chlorophenyl)methanone.

Molecular Properties

Compound Name(4-amino-3-methylpiperidin-1-yl)-(2-bromo-4-chlorophenyl)methanone
PubChem CID103807096
Molecular FormulaC13H16BrClN2O
Molecular Weight331.64 g/mol
Exact Mass330.01
IUPAC Name(4-amino-3-methylpiperidin-1-yl)-(2-bromo-4-chlorophenyl)methanone
SMILESCC1CN(C(=O)c2ccc(Cl)cc2Br)CCC1N
InChIInChI=1S/C13H16BrClN2O/c1-8-7-17(5-4-12(8)16)13(18)10-3-2-9(15)6-11(10)14/h2-3,6,8,12H,4-5,7,16H2,1H3
InChIKeyIUHJEUMXDKUKGT-UHFFFAOYSA-N
XLogP2.91
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.64
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-amino-3-methylpiperidin-1-yl)-(2-bromo-4-chlorophenyl)methanone;hydrochloride
CID 119592450
(2-bromo-4-chlorophenyl)-(4-bromo-3-methylpiperidin-1-yl)methanone
CID 107994318
(4-amino-3-methylpiperidin-1-yl)-(5-chloro-2-iodophenyl)methanone;hydrochloride
CID 119592350
(4-amino-3-methylpiperidin-1-yl)-(4-bromo-2-fluorophenyl)methanone
CID 79879444
(3-aminoazetidin-1-yl)-(2-bromo-4-chlorophenyl)methanone
CID 107990480
(2-bromo-4-chlorophenyl)-(4-methylazepan-1-yl)methanone
CID 107988267
1-(2-bromo-4-chlorobenzoyl)-N'-hydroxypiperidine-4-carboximidamide
CID 107992513
(4-chloro-3-methylpiperidin-1-yl)-(2,4-dibromophenyl)methanone
CID 107941466
(4-amino-3-methylpiperidin-1-yl)-(2,5-dichlorothiophen-3-yl)methanone
CID 103807093
(4-amino-3-methylpiperidin-1-yl)-(2-bromo-3-methylphenyl)methanone
CID 114023943
(4-amino-3-methylpiperidin-1-yl)-(2-bromo-6-fluorophenyl)methanone
CID 115737432
(4-amino-3-methylpiperidin-1-yl)-(2-fluoro-4-methoxyphenyl)methanone
CID 103807097

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-methylpiperidin-1-yl)-(2-bromo-4-chlorophenyl)methanone?
The IUPAC name of (4-amino-3-methylpiperidin-1-yl)-(2-bromo-4-chlorophenyl)methanone (CID 103807096) is (4-amino-3-methylpiperidin-1-yl)-(2-bromo-4-chlorophenyl)methanone.
What is the SMILES notation for (4-amino-3-methylpiperidin-1-yl)-(2-bromo-4-chlorophenyl)methanone?
The canonical SMILES for (4-amino-3-methylpiperidin-1-yl)-(2-bromo-4-chlorophenyl)methanone is CC1CN(C(=O)c2ccc(Cl)cc2Br)CCC1N.
What is the InChIKey of (4-amino-3-methylpiperidin-1-yl)-(2-bromo-4-chlorophenyl)methanone?
The InChIKey is IUHJEUMXDKUKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O/c1-8-7-17(5-4-12(8)16)13(18)10-3-2-9(15)6-11(10)14/h2-3,6,8,12H,4-5,7,16H2,1H3.
What are the key properties of (4-amino-3-methylpiperidin-1-yl)-(2-bromo-4-chlorophenyl)methanone?
(4-amino-3-methylpiperidin-1-yl)-(2-bromo-4-chlorophenyl)methanone has a molecular weight of 331.64 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-methylpiperidin-1-yl)-(2-bromo-4-chlorophenyl)methanone is sourced from PubChem (CID 103807096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).