(2-amino-4-bromophenyl)-(4-prop-2-enylpiperazin-1-yl)methanone

C14H18BrN3O — CID 79722355

IUPAC(2-amino-4-bromophenyl)-(4-prop-2-enylpiperazin-1-yl)methanone
SMILESC=CCN1CCN(C(=O)c2ccc(Br)cc2N)CC1
InChIInChI=1S/C14H18BrN3O/c1-2-5-17-6-8-18(9-7-17)14(19)12-4-3-11(15)10-13(12)16/h2-4,10H,1,5-9,16H2
InChIKeyPECTZBABKWVKKW-UHFFFAOYSA-N
MW324.22 g/mol
LogP1.98
Rot. Bonds3

About (2-amino-4-bromophenyl)-(4-prop-2-enylpiperazin-1-yl)methanone

(2-amino-4-bromophenyl)-(4-prop-2-enylpiperazin-1-yl)methanone (PubChem CID 79722355) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is (2-amino-4-bromophenyl)-(4-prop-2-enylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-4-bromophenyl)-(4-prop-2-enylpiperazin-1-yl)methanone
PubChem CID79722355
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name(2-amino-4-bromophenyl)-(4-prop-2-enylpiperazin-1-yl)methanone
SMILESC=CCN1CCN(C(=O)c2ccc(Br)cc2N)CC1
InChIInChI=1S/C14H18BrN3O/c1-2-5-17-6-8-18(9-7-17)14(19)12-4-3-11(15)10-13(12)16/h2-4,10H,1,5-9,16H2
InChIKeyPECTZBABKWVKKW-UHFFFAOYSA-N
XLogP1.98
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-4-bromophenyl)-(azepan-1-yl)methanone
CID 69071535
(2-amino-4-bromophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 79706736
1-(2-amino-4-bromobenzoyl)piperidine-4-carboxylic acid
CID 79722642
(2-amino-4-bromophenyl)-(1,4-thiazepan-4-yl)methanone
CID 79722119
(2-amino-4-bromophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 79722595
(2-amino-4-bromophenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107454910
naphthalen-2-yl-(4-prop-2-enylpiperazin-1-yl)methanone
CID 17108671
2-(2-amino-4-bromobenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863438
(3-amino-5-bromo-2-methylphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 107872402
1-(2-amino-4-bromobenzoyl)piperidine-3-carboxamide
CID 79714737
2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]acetonitrile
CID 114369476
(4-bromo-2-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107226663

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-bromophenyl)-(4-prop-2-enylpiperazin-1-yl)methanone?
The IUPAC name of (2-amino-4-bromophenyl)-(4-prop-2-enylpiperazin-1-yl)methanone (CID 79722355) is (2-amino-4-bromophenyl)-(4-prop-2-enylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-amino-4-bromophenyl)-(4-prop-2-enylpiperazin-1-yl)methanone?
The canonical SMILES for (2-amino-4-bromophenyl)-(4-prop-2-enylpiperazin-1-yl)methanone is C=CCN1CCN(C(=O)c2ccc(Br)cc2N)CC1.
What is the InChIKey of (2-amino-4-bromophenyl)-(4-prop-2-enylpiperazin-1-yl)methanone?
The InChIKey is PECTZBABKWVKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-2-5-17-6-8-18(9-7-17)14(19)12-4-3-11(15)10-13(12)16/h2-4,10H,1,5-9,16H2.
What are the key properties of (2-amino-4-bromophenyl)-(4-prop-2-enylpiperazin-1-yl)methanone?
(2-amino-4-bromophenyl)-(4-prop-2-enylpiperazin-1-yl)methanone has a molecular weight of 324.22 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-bromophenyl)-(4-prop-2-enylpiperazin-1-yl)methanone is sourced from PubChem (CID 79722355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).