(3-amino-4-bromophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone

C15H23BrN4O — CID 62884852

IUPAC(3-amino-4-bromophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
SMILESCN(C)CCN1CCN(C(=O)c2ccc(Br)c(N)c2)CC1
InChIInChI=1S/C15H23BrN4O/c1-18(2)5-6-19-7-9-20(10-8-19)15(21)12-3-4-13(16)14(17)11-12/h3-4,11H,5-10,17H2,1-2H3
InChIKeyQBGHLJYLKJOWPN-UHFFFAOYSA-N
MW355.28 g/mol
LogP1.35
Rot. Bonds4

About (3-amino-4-bromophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone

(3-amino-4-bromophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone (PubChem CID 62884852) has the molecular formula C15H23BrN4O and a molecular weight of 355.28 g/mol. Its IUPAC name is (3-amino-4-bromophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-4-bromophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
PubChem CID62884852
Molecular FormulaC15H23BrN4O
Molecular Weight355.28 g/mol
Exact Mass354.11
IUPAC Name(3-amino-4-bromophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
SMILESCN(C)CCN1CCN(C(=O)c2ccc(Br)c(N)c2)CC1
InChIInChI=1S/C15H23BrN4O/c1-18(2)5-6-19-7-9-20(10-8-19)15(21)12-3-4-13(16)14(17)11-12/h3-4,11H,5-10,17H2,1-2H3
InChIKeyQBGHLJYLKJOWPN-UHFFFAOYSA-N
XLogP1.35
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-1-methylpyridin-2-one
CID 75460696
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[4-(methylamino)phenyl]methanone
CID 62890118
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(4-sulfanylphenyl)methanone
CID 107028812
(3-amino-4-bromophenyl)-[4-(diethylamino)piperidin-1-yl]methanone
CID 61115958
(3-bromophenyl)-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone
CID 113073783
(2-bromo-5-fluorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 60698518
methyl 4-(3-amino-4-bromobenzoyl)piperazine-1-carboxylate
CID 61139319
(2,4-diaminophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 62887479
(3-amino-4-bromophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63166595
4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]benzaldehyde
CID 87981370
(3-amino-4-bromophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 61092791
4-(3-amino-4-bromobenzoyl)piperazine-1-carbaldehyde
CID 39451903

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-bromophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The IUPAC name of (3-amino-4-bromophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone (CID 62884852) is (3-amino-4-bromophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-amino-4-bromophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-amino-4-bromophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone is CN(C)CCN1CCN(C(=O)c2ccc(Br)c(N)c2)CC1.
What is the InChIKey of (3-amino-4-bromophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
The InChIKey is QBGHLJYLKJOWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN4O/c1-18(2)5-6-19-7-9-20(10-8-19)15(21)12-3-4-13(16)14(17)11-12/h3-4,11H,5-10,17H2,1-2H3.
What are the key properties of (3-amino-4-bromophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?
(3-amino-4-bromophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone has a molecular weight of 355.28 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-bromophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 62884852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).