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

C14H19BrN2O — CID 114023943

IUPAC(4-amino-3-methylpiperidin-1-yl)-(2-bromo-3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC(N)C(C)C2)c1Br
InChIInChI=1S/C14H19BrN2O/c1-9-4-3-5-11(13(9)15)14(18)17-7-6-12(16)10(2)8-17/h3-5,10,12H,6-8,16H2,1-2H3
InChIKeyDEVMVUBSDACYQP-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.57
Rot. Bonds1

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

(4-amino-3-methylpiperidin-1-yl)-(2-bromo-3-methylphenyl)methanone (PubChem CID 114023943) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is (4-amino-3-methylpiperidin-1-yl)-(2-bromo-3-methylphenyl)methanone.

Molecular Properties

Compound Name(4-amino-3-methylpiperidin-1-yl)-(2-bromo-3-methylphenyl)methanone
PubChem CID114023943
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name(4-amino-3-methylpiperidin-1-yl)-(2-bromo-3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC(N)C(C)C2)c1Br
InChIInChI=1S/C14H19BrN2O/c1-9-4-3-5-11(13(9)15)14(18)17-7-6-12(16)10(2)8-17/h3-5,10,12H,6-8,16H2,1-2H3
InChIKeyDEVMVUBSDACYQP-UHFFFAOYSA-N
XLogP2.57
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-3-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 107982633
aziridin-1-yl-(2-bromo-3-methylphenyl)methanone
CID 131089589
(2-bromo-3-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 107983220
(2-bromo-3-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107300623
(2-bromo-3-methylphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone
CID 172647311
(4-amino-3-methylpiperidin-1-yl)-(3-chloro-2-fluorophenyl)methanone
CID 81266324
(2-bromo-3-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 113339336
(4-amino-3-methylpiperidin-1-yl)-(2-methoxyphenyl)methanone;hydrochloride
CID 119592557
(4-amino-3-ethylpiperidin-1-yl)-(2-hydroxy-3-methylphenyl)methanone
CID 81457202
(4-amino-3-methylpiperidin-1-yl)-(2-bromo-6-fluorophenyl)methanone
CID 115737432
(4-amino-3-methylpiperidin-1-yl)-(2-methylsulfanylphenyl)methanone;hydrochloride
CID 119592341
(3-amino-4-methylpiperidin-1-yl)-(2-iodo-3-methylphenyl)methanone
CID 114029419

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-methylpiperidin-1-yl)-(2-bromo-3-methylphenyl)methanone?
The IUPAC name of (4-amino-3-methylpiperidin-1-yl)-(2-bromo-3-methylphenyl)methanone (CID 114023943) is (4-amino-3-methylpiperidin-1-yl)-(2-bromo-3-methylphenyl)methanone.
What is the SMILES notation for (4-amino-3-methylpiperidin-1-yl)-(2-bromo-3-methylphenyl)methanone?
The canonical SMILES for (4-amino-3-methylpiperidin-1-yl)-(2-bromo-3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCC(N)C(C)C2)c1Br.
What is the InChIKey of (4-amino-3-methylpiperidin-1-yl)-(2-bromo-3-methylphenyl)methanone?
The InChIKey is DEVMVUBSDACYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-9-4-3-5-11(13(9)15)14(18)17-7-6-12(16)10(2)8-17/h3-5,10,12H,6-8,16H2,1-2H3.
What are the key properties of (4-amino-3-methylpiperidin-1-yl)-(2-bromo-3-methylphenyl)methanone?
(4-amino-3-methylpiperidin-1-yl)-(2-bromo-3-methylphenyl)methanone has a molecular weight of 311.22 g/mol, XLogP of 2.57, 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-3-methylphenyl)methanone is sourced from PubChem (CID 114023943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).