(4-amino-3-bromophenyl)-pyrrolidin-1-ylmethanone

C11H13BrN2O — CID 54850336

IUPAC(4-amino-3-bromophenyl)-pyrrolidin-1-ylmethanone
SMILESNc1ccc(C(=O)N2CCCC2)cc1Br
InChIInChI=1S/C11H13BrN2O/c12-9-7-8(3-4-10(9)13)11(15)14-5-1-2-6-14/h3-4,7H,1-2,5-6,13H2
InChIKeyOEUHNNFDCSUYSP-UHFFFAOYSA-N
MW269.14 g/mol
LogP2.27
Rot. Bonds1

About (4-amino-3-bromophenyl)-pyrrolidin-1-ylmethanone

(4-amino-3-bromophenyl)-pyrrolidin-1-ylmethanone (PubChem CID 54850336) has the molecular formula C11H13BrN2O and a molecular weight of 269.14 g/mol. Its IUPAC name is (4-amino-3-bromophenyl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(4-amino-3-bromophenyl)-pyrrolidin-1-ylmethanone
PubChem CID54850336
Molecular FormulaC11H13BrN2O
Molecular Weight269.14 g/mol
Exact Mass268.02
IUPAC Name(4-amino-3-bromophenyl)-pyrrolidin-1-ylmethanone
SMILESNc1ccc(C(=O)N2CCCC2)cc1Br
InChIInChI=1S/C11H13BrN2O/c12-9-7-8(3-4-10(9)13)11(15)14-5-1-2-6-14/h3-4,7H,1-2,5-6,13H2
InChIKeyOEUHNNFDCSUYSP-UHFFFAOYSA-N
XLogP2.27
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-3-bromophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220786
(4-amino-3-bromophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103495489
(4-amino-3-bromophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79181385
(4-amino-3-bromophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835796
(3-bromo-4-methylphenyl)-piperidin-1-ylmethanone
CID 675721
azocan-1-yl-(3-bromo-4-chlorophenyl)methanone
CID 103841525
(3-amino-4-hydroxyphenyl)-piperidin-1-ylmethanone
CID 53007694
(4-amino-3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone
CID 162420392
(3-amino-4-fluorophenyl)-piperidin-1-ylmethanone
CID 39245269
azocan-1-yl-(4-bromo-3-chlorophenyl)methanone
CID 80979397
(4-amino-3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114460020
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-bromophenyl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (4-amino-3-bromophenyl)-pyrrolidin-1-ylmethanone (CID 54850336) is (4-amino-3-bromophenyl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (4-amino-3-bromophenyl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (4-amino-3-bromophenyl)-pyrrolidin-1-ylmethanone is Nc1ccc(C(=O)N2CCCC2)cc1Br.
What is the InChIKey of (4-amino-3-bromophenyl)-pyrrolidin-1-ylmethanone?
The InChIKey is OEUHNNFDCSUYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O/c12-9-7-8(3-4-10(9)13)11(15)14-5-1-2-6-14/h3-4,7H,1-2,5-6,13H2.
What are the key properties of (4-amino-3-bromophenyl)-pyrrolidin-1-ylmethanone?
(4-amino-3-bromophenyl)-pyrrolidin-1-ylmethanone has a molecular weight of 269.14 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-bromophenyl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 54850336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).