[3-(1-aminoethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone

C13H16Br2N2O — CID 114022814

IUPAC[3-(1-aminoethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
SMILESCC(N)C1CCN(C(=O)c2cc(Br)cc(Br)c2)C1
InChIInChI=1S/C13H16Br2N2O/c1-8(16)9-2-3-17(7-9)13(18)10-4-11(14)6-12(15)5-10/h4-6,8-9H,2-3,7,16H2,1H3
InChIKeyZOXYLQMQGMHADW-UHFFFAOYSA-N
MW376.09 g/mol
LogP3.02
Rot. Bonds2

About [3-(1-aminoethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone

[3-(1-aminoethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone (PubChem CID 114022814) has the molecular formula C13H16Br2N2O and a molecular weight of 376.09 g/mol. Its IUPAC name is [3-(1-aminoethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone.

Molecular Properties

Compound Name[3-(1-aminoethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
PubChem CID114022814
Molecular FormulaC13H16Br2N2O
Molecular Weight376.09 g/mol
Exact Mass373.96
IUPAC Name[3-(1-aminoethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
SMILESCC(N)C1CCN(C(=O)c2cc(Br)cc(Br)c2)C1
InChIInChI=1S/C13H16Br2N2O/c1-8(16)9-2-3-17(7-9)13(18)10-4-11(14)6-12(15)5-10/h4-6,8-9H,2-3,7,16H2,1H3
InChIKeyZOXYLQMQGMHADW-UHFFFAOYSA-N
XLogP3.02
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.09
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-5-fluorophenyl)methanone
CID 55216485
[3-(1-aminoethyl)pyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone
CID 113356586
[3-(1-aminoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone
CID 112630740
2-[1-(3,5-dibromobenzoyl)azetidin-3-yl]propanoic acid
CID 114022552
[4-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2,6-difluorophenyl)methanone;hydrochloride
CID 119517716
[3-(1-aminoethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone;hydrochloride
CID 119596663
5-[3-(1-aminoethyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 112630666
[3-(1-aminoethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone
CID 115969439
[3-(1-aminoethyl)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 119592720
[3-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-fluorophenyl)methanone
CID 86813854
[3-(bromomethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
CID 107974926
[3-(1-aminoethyl)piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119594442

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone?
The IUPAC name of [3-(1-aminoethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone (CID 114022814) is [3-(1-aminoethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone.
What is the SMILES notation for [3-(1-aminoethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone?
The canonical SMILES for [3-(1-aminoethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone is CC(N)C1CCN(C(=O)c2cc(Br)cc(Br)c2)C1.
What is the InChIKey of [3-(1-aminoethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone?
The InChIKey is ZOXYLQMQGMHADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N2O/c1-8(16)9-2-3-17(7-9)13(18)10-4-11(14)6-12(15)5-10/h4-6,8-9H,2-3,7,16H2,1H3.
What are the key properties of [3-(1-aminoethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone?
[3-(1-aminoethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone has a molecular weight of 376.09 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone is sourced from PubChem (CID 114022814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).