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

C13H15BrClNO — CID 81488165

IUPAC(3-bromo-4-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC(CCl)C2)cc1Br
InChIInChI=1S/C13H15BrClNO/c1-9-2-3-11(6-12(9)14)13(17)16-5-4-10(7-15)8-16/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyNGHPQALKDFDEJU-UHFFFAOYSA-N
MW316.63 g/mol
LogP3.46
Rot. Bonds2

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

(3-bromo-4-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone (PubChem CID 81488165) has the molecular formula C13H15BrClNO and a molecular weight of 316.63 g/mol. Its IUPAC name is (3-bromo-4-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-4-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
PubChem CID81488165
Molecular FormulaC13H15BrClNO
Molecular Weight316.63 g/mol
Exact Mass315.00
IUPAC Name(3-bromo-4-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC(CCl)C2)cc1Br
InChIInChI=1S/C13H15BrClNO/c1-9-2-3-11(6-12(9)14)13(17)16-5-4-10(7-15)8-16/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyNGHPQALKDFDEJU-UHFFFAOYSA-N
XLogP3.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.63
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3-bromo-4-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 79465138
(4-bromophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 63396170
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-(chloromethyl)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 63397948
(3-bromo-4-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 79458515
(4-bromo-3-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 112705975
(3-bromo-4-methylphenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639169
(3-bromo-4-methylphenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563275
[3-(chloromethyl)pyrrolidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 63744725
(3-bromo-4-methylphenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 79595257
(4-bromo-3-hydroxyphenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
CID 114103994

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-bromo-4-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone (CID 81488165) is (3-bromo-4-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-bromo-4-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-bromo-4-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC(CCl)C2)cc1Br.
What is the InChIKey of (3-bromo-4-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is NGHPQALKDFDEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO/c1-9-2-3-11(6-12(9)14)13(17)16-5-4-10(7-15)8-16/h2-3,6,10H,4-5,7-8H2,1H3.
What are the key properties of (3-bromo-4-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone?
(3-bromo-4-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 316.63 g/mol, XLogP of 3.46, 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)-[3-(chloromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 81488165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).