(2-amino-5-bromophenyl)-(4-phenylpiperazin-1-yl)methanone

C17H18BrN3O — CID 1254100

IUPAC(2-amino-5-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
SMILESNc1ccc(Br)cc1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H18BrN3O/c18-13-6-7-16(19)15(12-13)17(22)21-10-8-20(9-11-21)14-4-2-1-3-5-14/h1-7,12H,8-11,19H2
InChIKeyNRCDASBFTXNUNT-UHFFFAOYSA-N
MW360.25 g/mol
LogP2.99
Rot. Bonds2

About (2-amino-5-bromophenyl)-(4-phenylpiperazin-1-yl)methanone

(2-amino-5-bromophenyl)-(4-phenylpiperazin-1-yl)methanone (PubChem CID 1254100) has the molecular formula C17H18BrN3O and a molecular weight of 360.25 g/mol. Its IUPAC name is (2-amino-5-bromophenyl)-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-5-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
PubChem CID1254100
Molecular FormulaC17H18BrN3O
Molecular Weight360.25 g/mol
Exact Mass359.06
IUPAC Name(2-amino-5-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
SMILESNc1ccc(Br)cc1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H18BrN3O/c18-13-6-7-16(19)15(12-13)17(22)21-10-8-20(9-11-21)14-4-2-1-3-5-14/h1-7,12H,8-11,19H2
InChIKeyNRCDASBFTXNUNT-UHFFFAOYSA-N
XLogP2.99
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-5-bromobenzoyl)piperidine-4-carboxylic acid
CID 110451174
(3-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1355446
(4-amino-3-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 18069676
(3-amino-2-hydroxyphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 58736410
(5-bromo-2-hydroxyphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 27164936
(2-amino-5-bromophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 107223766
(4-bromo-1-methylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone
CID 43410970
bis(2-amino-5-bromobenzoic acid);cobalt
CID 5074264
bis(2-amino-5-bromobenzoic acid);nickel
CID 4112549
(2-amino-4-bromophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 79706736
CID 144689894
CID 144689894
1-(2-amino-4-bromobenzoyl)piperidine-4-carboxylic acid
CID 79722642

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-bromophenyl)-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of (2-amino-5-bromophenyl)-(4-phenylpiperazin-1-yl)methanone (CID 1254100) is (2-amino-5-bromophenyl)-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-amino-5-bromophenyl)-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for (2-amino-5-bromophenyl)-(4-phenylpiperazin-1-yl)methanone is Nc1ccc(Br)cc1C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (2-amino-5-bromophenyl)-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is NRCDASBFTXNUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O/c18-13-6-7-16(19)15(12-13)17(22)21-10-8-20(9-11-21)14-4-2-1-3-5-14/h1-7,12H,8-11,19H2.
What are the key properties of (2-amino-5-bromophenyl)-(4-phenylpiperazin-1-yl)methanone?
(2-amino-5-bromophenyl)-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 360.25 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-bromophenyl)-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 1254100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).