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

C14H19BrN2O2 — CID 81478388

IUPAC(4-bromo-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2ccc(Br)cc2OC)C1
InChIInChI=1S/C14H19BrN2O2/c1-16-8-10-5-6-17(9-10)14(18)12-4-3-11(15)7-13(12)19-2/h3-4,7,10,16H,5-6,8-9H2,1-2H3
InChIKeyKKYKHFAHPMPZKI-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.14
Rot. Bonds4

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

(4-bromo-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 81478388) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is (4-bromo-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID81478388
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name(4-bromo-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2ccc(Br)cc2OC)C1
InChIInChI=1S/C14H19BrN2O2/c1-16-8-10-5-6-17(9-10)14(18)12-4-3-11(15)7-13(12)19-2/h3-4,7,10,16H,5-6,8-9H2,1-2H3
InChIKeyKKYKHFAHPMPZKI-UHFFFAOYSA-N
XLogP2.14
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chloro-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63263315
(2,4-dimethoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119544370
(4-bromo-2-hydroxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63251111
[2-(3-bromophenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613114
(5-fluoro-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119542164
3-[(3S)-1-(4-bromo-2-methoxybenzoyl)piperidin-3-yl]propanoic acid
CID 124684718
(2-methoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63248507
(5-bromo-2-fluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 55174313
(4-bromo-2-methoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119637081
(2-methoxy-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119542171
(4-bromo-2-methoxyphenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 81344910
(4-bromo-2-methoxyphenyl)-(2-ethylmorpholin-4-yl)methanone
CID 78988641

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-bromo-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 81478388) is (4-bromo-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-bromo-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNCC1CCN(C(=O)c2ccc(Br)cc2OC)C1.
What is the InChIKey of (4-bromo-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is KKYKHFAHPMPZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-16-8-10-5-6-17(9-10)14(18)12-4-3-11(15)7-13(12)19-2/h3-4,7,10,16H,5-6,8-9H2,1-2H3.
What are the key properties of (4-bromo-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
(4-bromo-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 327.22 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 81478388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).