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

C13H16BrClN2O — CID 114024781

IUPAC(3-amino-4-methylpiperidin-1-yl)-(3-bromo-4-chlorophenyl)methanone
SMILESCC1CCN(C(=O)c2ccc(Cl)c(Br)c2)CC1N
InChIInChI=1S/C13H16BrClN2O/c1-8-4-5-17(7-12(8)16)13(18)9-2-3-11(15)10(14)6-9/h2-3,6,8,12H,4-5,7,16H2,1H3
InChIKeyKRYPMDNPBNRGPB-UHFFFAOYSA-N
MW331.64 g/mol
LogP2.91
Rot. Bonds1

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

(3-amino-4-methylpiperidin-1-yl)-(3-bromo-4-chlorophenyl)methanone (PubChem CID 114024781) has the molecular formula C13H16BrClN2O and a molecular weight of 331.64 g/mol. Its IUPAC name is (3-amino-4-methylpiperidin-1-yl)-(3-bromo-4-chlorophenyl)methanone.

Molecular Properties

Compound Name(3-amino-4-methylpiperidin-1-yl)-(3-bromo-4-chlorophenyl)methanone
PubChem CID114024781
Molecular FormulaC13H16BrClN2O
Molecular Weight331.64 g/mol
Exact Mass330.01
IUPAC Name(3-amino-4-methylpiperidin-1-yl)-(3-bromo-4-chlorophenyl)methanone
SMILESCC1CCN(C(=O)c2ccc(Cl)c(Br)c2)CC1N
InChIInChI=1S/C13H16BrClN2O/c1-8-4-5-17(7-12(8)16)13(18)9-2-3-11(15)10(14)6-9/h2-3,6,8,12H,4-5,7,16H2,1H3
InChIKeyKRYPMDNPBNRGPB-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

(3-amino-4-methylpiperidin-1-yl)-(3-chloro-4-fluorophenyl)methanone
CID 82879192
(3-bromo-4-chlorophenyl)-(4-chloropiperidin-1-yl)methanone
CID 107993546
(3-amino-4-methylpiperidin-1-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 107672067
(3-bromo-4-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 102612021
(3-bromo-4-chlorophenyl)-(3-chloropiperidin-1-yl)methanone
CID 107993582
(3S,4S)-1-(3-bromo-4-chlorobenzoyl)-4-methylpyrrolidine-3-carboxamide
CID 128984101
(3-bromo-4-chlorophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 107989730
(3-bromo-4-chlorophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 113354405
(3-bromo-4-chlorophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103841992
azocan-1-yl-(3-bromo-4-chlorophenyl)methanone
CID 103841525
(4-bromo-3-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 81002096
(4-chloro-3-fluorophenyl)-(3-chloro-4-methylpiperidin-1-yl)methanone
CID 107994389

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-methylpiperidin-1-yl)-(3-bromo-4-chlorophenyl)methanone?
The IUPAC name of (3-amino-4-methylpiperidin-1-yl)-(3-bromo-4-chlorophenyl)methanone (CID 114024781) is (3-amino-4-methylpiperidin-1-yl)-(3-bromo-4-chlorophenyl)methanone.
What is the SMILES notation for (3-amino-4-methylpiperidin-1-yl)-(3-bromo-4-chlorophenyl)methanone?
The canonical SMILES for (3-amino-4-methylpiperidin-1-yl)-(3-bromo-4-chlorophenyl)methanone is CC1CCN(C(=O)c2ccc(Cl)c(Br)c2)CC1N.
What is the InChIKey of (3-amino-4-methylpiperidin-1-yl)-(3-bromo-4-chlorophenyl)methanone?
The InChIKey is KRYPMDNPBNRGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O/c1-8-4-5-17(7-12(8)16)13(18)9-2-3-11(15)10(14)6-9/h2-3,6,8,12H,4-5,7,16H2,1H3.
What are the key properties of (3-amino-4-methylpiperidin-1-yl)-(3-bromo-4-chlorophenyl)methanone?
(3-amino-4-methylpiperidin-1-yl)-(3-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 (3-amino-4-methylpiperidin-1-yl)-(3-bromo-4-chlorophenyl)methanone is sourced from PubChem (CID 114024781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).