1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one

C17H24BrNO — CID 80676752

IUPAC1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one
SMILESCc1cccc(CCC(=O)N2CCCC2CCCBr)c1
InChIInChI=1S/C17H24BrNO/c1-14-5-2-6-15(13-14)9-10-17(20)19-12-4-8-16(19)7-3-11-18/h2,5-6,13,16H,3-4,7-12H2,1H3
InChIKeyNMJKLUKKSBVPPW-UHFFFAOYSA-N
MW338.29 g/mol
LogP4.09
Rot. Bonds6

About 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one

1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one (PubChem CID 80676752) has the molecular formula C17H24BrNO and a molecular weight of 338.29 g/mol. Its IUPAC name is 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one
PubChem CID80676752
Molecular FormulaC17H24BrNO
Molecular Weight338.29 g/mol
Exact Mass337.10
IUPAC Name1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one
SMILESCc1cccc(CCC(=O)N2CCCC2CCCBr)c1
InChIInChI=1S/C17H24BrNO/c1-14-5-2-6-15(13-14)9-10-17(20)19-12-4-8-16(19)7-3-11-18/h2,5-6,13,16H,3-4,7-12H2,1H3
InChIKeyNMJKLUKKSBVPPW-UHFFFAOYSA-N
XLogP4.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 54.09
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

1-[2-(chloromethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 55187996
1-[2-(aminomethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 62366943
1-[2-(aminomethyl)azepan-1-yl]-3-(3-methylphenyl)propan-1-one
CID 116639940
(2R)-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922373
1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 80676066
1-[2-(3-chloropropyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 63395803
1-[3-(3-methylphenyl)propanoyl]azepane-2-carboxylic acid
CID 64559157
1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 80676124
1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 103441076
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 66262478
[2-(3-bromopropyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 80675864
3-(3-aminophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 61409448

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one?
The IUPAC name of 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one (CID 80676752) is 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one?
The canonical SMILES for 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one is Cc1cccc(CCC(=O)N2CCCC2CCCBr)c1.
What is the InChIKey of 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one?
The InChIKey is NMJKLUKKSBVPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO/c1-14-5-2-6-15(13-14)9-10-17(20)19-12-4-8-16(19)7-3-11-18/h2,5-6,13,16H,3-4,7-12H2,1H3.
What are the key properties of 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one?
1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one has a molecular weight of 338.29 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one is sourced from PubChem (CID 80676752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).