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

C14H18BrNO2 — CID 112705975

IUPAC(4-bromo-3-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOCC1CCN(C(=O)c2ccc(Br)c(C)c2)C1
InChIInChI=1S/C14H18BrNO2/c1-10-7-12(3-4-13(10)15)14(17)16-6-5-11(8-16)9-18-2/h3-4,7,11H,5-6,8-9H2,1-2H3
InChIKeySKELJBFKEKOTNN-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.87
Rot. Bonds3

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

(4-bromo-3-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 112705975) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is (4-bromo-3-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-3-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID112705975
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name(4-bromo-3-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOCC1CCN(C(=O)c2ccc(Br)c(C)c2)C1
InChIInChI=1S/C14H18BrNO2/c1-10-7-12(3-4-13(10)15)14(17)16-6-5-11(8-16)9-18-2/h3-4,7,11H,5-6,8-9H2,1-2H3
InChIKeySKELJBFKEKOTNN-UHFFFAOYSA-N
XLogP2.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-3-methylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 113339183
(3-bromo-4-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 79465138
(4-bromo-3-chlorophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 113259178
(4-bromo-3-methylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 112705709
2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3,6-dimethylbenzoic acid
CID 103429118
(3-bromo-4-chlorophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103841992
(4-amino-3-iodophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 112750869
[3-(methoxymethyl)piperidin-1-yl]-[3-methyl-4-(methylamino)phenyl]methanone
CID 106588810
aziridin-1-yl-(4-bromo-3-methylphenyl)methanone
CID 131112534
(3-bromo-4-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 81488165
(4-bromo-3-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 115770674
6-[(3R)-3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 99974461

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-bromo-3-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 112705975) is (4-bromo-3-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-3-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-bromo-3-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone is COCC1CCN(C(=O)c2ccc(Br)c(C)c2)C1.
What is the InChIKey of (4-bromo-3-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is SKELJBFKEKOTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-10-7-12(3-4-13(10)15)14(17)16-6-5-11(8-16)9-18-2/h3-4,7,11H,5-6,8-9H2,1-2H3.
What are the key properties of (4-bromo-3-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
(4-bromo-3-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 312.21 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 112705975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).