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

C14H19BrN2O — CID 69150661

IUPAC(4-bromo-2-methylphenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCc1cc(Br)ccc1C(=O)N1CCC(N(C)C)C1
InChIInChI=1S/C14H19BrN2O/c1-10-8-11(15)4-5-13(10)14(18)17-7-6-12(9-17)16(2)3/h4-5,8,12H,6-7,9H2,1-3H3
InChIKeyMSZZHKIOIFAQHI-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.53
Rot. Bonds2

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

(4-bromo-2-methylphenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 69150661) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is (4-bromo-2-methylphenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-2-methylphenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
PubChem CID69150661
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name(4-bromo-2-methylphenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCc1cc(Br)ccc1C(=O)N1CCC(N(C)C)C1
InChIInChI=1S/C14H19BrN2O/c1-10-8-11(15)4-5-13(10)14(18)17-7-6-12(9-17)16(2)3/h4-5,8,12H,6-7,9H2,1-3H3
InChIKeyMSZZHKIOIFAQHI-UHFFFAOYSA-N
XLogP2.53
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-2-methylphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone
CID 172646801
(5-bromo-2-fluorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63184756
[(3R)-3-aminopyrrolidin-1-yl]-(4-bromo-2-methylphenyl)methanone
CID 81470129
(4-bromo-2-hydroxyphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 63616283
(4-bromo-2-methylphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 43630038
[3-(dimethylamino)pyrrolidin-1-yl]-(2-methylphenyl)methanone
CID 110472052
(2,4-dibromophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 113345204
[3-(dimethylamino)piperidin-1-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 103863767
(4-bromo-2-methylphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43630039
(4-bromo-2-methylphenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 172648533
4-bromo-2-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 63163842
[3-(dimethylamino)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 63528357

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methylphenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-bromo-2-methylphenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone (CID 69150661) is (4-bromo-2-methylphenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-2-methylphenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-bromo-2-methylphenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone is Cc1cc(Br)ccc1C(=O)N1CCC(N(C)C)C1.
What is the InChIKey of (4-bromo-2-methylphenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The InChIKey is MSZZHKIOIFAQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-10-8-11(15)4-5-13(10)14(18)17-7-6-12(9-17)16(2)3/h4-5,8,12H,6-7,9H2,1-3H3.
What are the key properties of (4-bromo-2-methylphenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
(4-bromo-2-methylphenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 311.22 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methylphenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 69150661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).