(3-bromo-4-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone

C14H18BrNO — CID 79458333

IUPAC(3-bromo-4-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone
SMILESCCC1CCCN1C(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C14H18BrNO/c1-3-12-5-4-8-16(12)14(17)11-7-6-10(2)13(15)9-11/h6-7,9,12H,3-5,8H2,1-2H3
InChIKeyAHLVZNFCPOXBNN-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.77
Rot. Bonds2

About (3-bromo-4-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone

(3-bromo-4-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone (PubChem CID 79458333) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is (3-bromo-4-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone
PubChem CID79458333
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Name(3-bromo-4-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone
SMILESCCC1CCCN1C(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C14H18BrNO/c1-3-12-5-4-8-16(12)14(17)11-7-6-10(2)13(15)9-11/h6-7,9,12H,3-5,8H2,1-2H3
InChIKeyAHLVZNFCPOXBNN-UHFFFAOYSA-N
XLogP3.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3-bromo-4-chlorophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 103841917
(4-bromo-3-methylphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 112705639
2-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]acetic acid
CID 81470540
(3-bromo-4-methylphenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639169
3-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 81458499
(3-bromophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 60974699
(5-bromo-2-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 65309657
1-(3-bromo-4-methylbenzoyl)pyrrolidine-2-carboxamide
CID 79458993
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323
(E)-3-[5-(2-ethylpyrrolidine-1-carbonyl)-2-methylphenyl]prop-2-enoic acid
CID 81460578
(2S)-1-(3-bromo-4-methylbenzoyl)piperidine-2-carboxylic acid
CID 81472429
5-(2-ethylpyrrolidine-1-carbonyl)pyridine-2-carboxylic acid
CID 54885795

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone?
The IUPAC name of (3-bromo-4-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone (CID 79458333) is (3-bromo-4-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-bromo-4-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone?
The canonical SMILES for (3-bromo-4-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone is CCC1CCCN1C(=O)c1ccc(C)c(Br)c1.
What is the InChIKey of (3-bromo-4-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone?
The InChIKey is AHLVZNFCPOXBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-3-12-5-4-8-16(12)14(17)11-7-6-10(2)13(15)9-11/h6-7,9,12H,3-5,8H2,1-2H3.
What are the key properties of (3-bromo-4-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone?
(3-bromo-4-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone has a molecular weight of 296.21 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 79458333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).