(4-bromophenyl)-[2-(2-chloropropyl)pyrrolidin-1-yl]methanone

C14H17BrClNO — CID 112748395

IUPAC(4-bromophenyl)-[2-(2-chloropropyl)pyrrolidin-1-yl]methanone
SMILESCC(Cl)CC1CCCN1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrClNO/c1-10(16)9-13-3-2-8-17(13)14(18)11-4-6-12(15)7-5-11/h4-7,10,13H,2-3,8-9H2,1H3
InChIKeySSWPLAVJJCXJBC-UHFFFAOYSA-N
MW330.65 g/mol
LogP4.07
Rot. Bonds3

About (4-bromophenyl)-[2-(2-chloropropyl)pyrrolidin-1-yl]methanone

(4-bromophenyl)-[2-(2-chloropropyl)pyrrolidin-1-yl]methanone (PubChem CID 112748395) has the molecular formula C14H17BrClNO and a molecular weight of 330.65 g/mol. Its IUPAC name is (4-bromophenyl)-[2-(2-chloropropyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[2-(2-chloropropyl)pyrrolidin-1-yl]methanone
PubChem CID112748395
Molecular FormulaC14H17BrClNO
Molecular Weight330.65 g/mol
Exact Mass329.02
IUPAC Name(4-bromophenyl)-[2-(2-chloropropyl)pyrrolidin-1-yl]methanone
SMILESCC(Cl)CC1CCCN1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrClNO/c1-10(16)9-13-3-2-8-17(13)14(18)11-4-6-12(15)7-5-11/h4-7,10,13H,2-3,8-9H2,1H3
InChIKeySSWPLAVJJCXJBC-UHFFFAOYSA-N
XLogP4.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.65
LogP ≤ 54.07
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

[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
CID 66861500
(4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11965129
(4-bromophenyl)-[(2S)-2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 11965286
2-[1-(4-bromobenzoyl)piperidin-2-yl]acetic acid
CID 54899712
[2-(2-bromoethyl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 80666598
(4-bromophenyl)-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone
CID 17011291
[2-(aminomethyl)pyrrolidin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone;hydrochloride
CID 119634437
[4-(difluoromethoxy)phenyl]-[2-(2-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 79538817
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323
[2-(chloromethyl)pyrrolidin-1-yl]-(4-ethylphenyl)methanone
CID 55186866
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 124689277
4-[2-(2-methylpropyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 21062067

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[2-(2-chloropropyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-bromophenyl)-[2-(2-chloropropyl)pyrrolidin-1-yl]methanone (CID 112748395) is (4-bromophenyl)-[2-(2-chloropropyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[2-(2-chloropropyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[2-(2-chloropropyl)pyrrolidin-1-yl]methanone is CC(Cl)CC1CCCN1C(=O)c1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)-[2-(2-chloropropyl)pyrrolidin-1-yl]methanone?
The InChIKey is SSWPLAVJJCXJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO/c1-10(16)9-13-3-2-8-17(13)14(18)11-4-6-12(15)7-5-11/h4-7,10,13H,2-3,8-9H2,1H3.
What are the key properties of (4-bromophenyl)-[2-(2-chloropropyl)pyrrolidin-1-yl]methanone?
(4-bromophenyl)-[2-(2-chloropropyl)pyrrolidin-1-yl]methanone has a molecular weight of 330.65 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[2-(2-chloropropyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 112748395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).