(3-amino-5-bromo-2-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone

C16H23BrN2O — CID 107872942

IUPAC(3-amino-5-bromo-2-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone
SMILESCCC1(CC)CCN(C(=O)c2cc(Br)cc(N)c2C)C1
InChIInChI=1S/C16H23BrN2O/c1-4-16(5-2)6-7-19(10-16)15(20)13-8-12(17)9-14(18)11(13)3/h8-9H,4-7,10,18H2,1-3H3
InChIKeyWQSXTDLGLOOBRF-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.99
Rot. Bonds3

About (3-amino-5-bromo-2-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone

(3-amino-5-bromo-2-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone (PubChem CID 107872942) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is (3-amino-5-bromo-2-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-5-bromo-2-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone
PubChem CID107872942
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name(3-amino-5-bromo-2-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone
SMILESCCC1(CC)CCN(C(=O)c2cc(Br)cc(N)c2C)C1
InChIInChI=1S/C16H23BrN2O/c1-4-16(5-2)6-7-19(10-16)15(20)13-8-12(17)9-14(18)11(13)3/h8-9H,4-7,10,18H2,1-3H3
InChIKeyWQSXTDLGLOOBRF-UHFFFAOYSA-N
XLogP3.99
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.99
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-amino-5-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone
CID 107871959
(4-amino-6-methyl-3-pyridinyl)-(3,3-diethylpyrrolidin-1-yl)methanone
CID 81245179
(3-amino-5-bromo-2-methylphenyl)-(2,2-dimethylmorpholin-4-yl)methanone
CID 107872264
(2-bromo-5-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone
CID 81110144
(6-amino-1,3-benzodioxol-5-yl)-(3,3-diethylpyrrolidin-1-yl)methanone
CID 103543276
(3-amino-5-bromo-2-methylphenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 107873267
(3-amino-5-bromo-2-methylphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 107872402
(3-amino-2-chlorophenyl)-(3,3-diethylpyrrolidin-1-yl)methanone
CID 112576059
(3-amino-5-bromo-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 107872456
(5-amino-1-methylpyrazol-4-yl)-(3,3-diethylpyrrolidin-1-yl)methanone
CID 113288623
(3,3-diethylpyrrolidin-1-yl)-(4-fluoro-2-methylphenyl)methanone
CID 112702471
(2-amino-5-hydroxyphenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 107075240

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-bromo-2-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone?
The IUPAC name of (3-amino-5-bromo-2-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone (CID 107872942) is (3-amino-5-bromo-2-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-amino-5-bromo-2-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone?
The canonical SMILES for (3-amino-5-bromo-2-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone is CCC1(CC)CCN(C(=O)c2cc(Br)cc(N)c2C)C1.
What is the InChIKey of (3-amino-5-bromo-2-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone?
The InChIKey is WQSXTDLGLOOBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-4-16(5-2)6-7-19(10-16)15(20)13-8-12(17)9-14(18)11(13)3/h8-9H,4-7,10,18H2,1-3H3.
What are the key properties of (3-amino-5-bromo-2-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone?
(3-amino-5-bromo-2-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone has a molecular weight of 339.28 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-bromo-2-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 107872942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).