(4-bromo-3-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone

C14H19BrN2O — CID 113396869

IUPAC(4-bromo-3-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCCN1C(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C14H19BrN2O/c1-10-8-11(5-6-13(10)15)14(18)17-7-3-4-12(17)9-16-2/h5-6,8,12,16H,3-4,7,9H2,1-2H3
InChIKeyPXANTHSLDWQJQK-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.58
Rot. Bonds3

About (4-bromo-3-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone

(4-bromo-3-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 113396869) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is (4-bromo-3-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-3-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID113396869
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name(4-bromo-3-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCCN1C(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C14H19BrN2O/c1-10-8-11(5-6-13(10)15)14(18)17-7-3-4-12(17)9-16-2/h5-6,8,12,16H,3-4,7,9H2,1-2H3
InChIKeyPXANTHSLDWQJQK-UHFFFAOYSA-N
XLogP2.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484830
(4-hydroxy-3-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 107672250
(4-bromo-3-methylphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 112705639
(3-methoxy-4-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484301
(3-hydroxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 113285249
(2-bromo-5-fluorophenyl)-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124569856
[2-(methylaminomethyl)pyrrolidin-1-yl]-quinoxalin-6-ylmethanone
CID 115316307
(4-chloro-3-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651989
(4-chlorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650883
2,3-dimethyl-5-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 119651546
(3-bromo-4-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 79458333
(3-bromo-2-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484495

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-bromo-3-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 113396869) is (4-bromo-3-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-3-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-bromo-3-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNCC1CCCN1C(=O)c1ccc(Br)c(C)c1.
What is the InChIKey of (4-bromo-3-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is PXANTHSLDWQJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-10-8-11(5-6-13(10)15)14(18)17-7-3-4-12(17)9-16-2/h5-6,8,12,16H,3-4,7,9H2,1-2H3.
What are the key properties of (4-bromo-3-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
(4-bromo-3-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 311.22 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 113396869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).