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

C14H18BrNO2 — CID 79465138

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

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

(3-bromo-4-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 79465138) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is (3-bromo-4-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-4-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID79465138
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name(3-bromo-4-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOCC1CCN(C(=O)c2ccc(C)c(Br)c2)C1
InChIInChI=1S/C14H18BrNO2/c1-10-3-4-12(7-13(10)15)14(17)16-6-5-11(8-16)9-18-2/h3-4,7,11H,5-6,8-9H2,1-2H3
InChIKeyFTPIWAZTASPKKH-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)pyrrolidin-1-yl]methanone
CID 112705975
(3-bromo-4-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 81488165
(4-bromo-3-methylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 113339183
2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3,6-dimethylbenzoic acid
CID 103429118
(3-bromo-4-chlorophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103841992
2-[1-(3-bromo-4-methylbenzoyl)piperidin-4-yl]acetic acid
CID 81360577
(3-bromo-4-methylphenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 81476430
(4-bromo-3-chlorophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 113259178
(3-chloro-4-methylphenyl)-[(3R)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone
CID 96568375
(4-amino-3-iodophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 112750869
(3-bromo-4-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 79458515
6-[(3R)-3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 99974461

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-bromo-4-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 79465138) is (3-bromo-4-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-bromo-4-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-bromo-4-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone is COCC1CCN(C(=O)c2ccc(C)c(Br)c2)C1.
What is the InChIKey of (3-bromo-4-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is FTPIWAZTASPKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-10-3-4-12(7-13(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 (3-bromo-4-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
(3-bromo-4-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 (3-bromo-4-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 79465138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).