(3-amino-5-bromo-2-methylphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone

C16H22BrN3O — CID 107872402

IUPAC(3-amino-5-bromo-2-methylphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
SMILESCc1c(N)cc(Br)cc1C(=O)N1CCN(CC2CC2)CC1
InChIInChI=1S/C16H22BrN3O/c1-11-14(8-13(17)9-15(11)18)16(21)20-6-4-19(5-7-20)10-12-2-3-12/h8-9,12H,2-7,10,18H2,1H3
InChIKeySWIDSJGJMIPRLE-UHFFFAOYSA-N
MW352.28 g/mol
LogP2.51
Rot. Bonds3

About (3-amino-5-bromo-2-methylphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone

(3-amino-5-bromo-2-methylphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone (PubChem CID 107872402) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is (3-amino-5-bromo-2-methylphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-5-bromo-2-methylphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
PubChem CID107872402
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name(3-amino-5-bromo-2-methylphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
SMILESCc1c(N)cc(Br)cc1C(=O)N1CCN(CC2CC2)CC1
InChIInChI=1S/C16H22BrN3O/c1-11-14(8-13(17)9-15(11)18)16(21)20-6-4-19(5-7-20)10-12-2-3-12/h8-9,12H,2-7,10,18H2,1H3
InChIKeySWIDSJGJMIPRLE-UHFFFAOYSA-N
XLogP2.51
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 52.51
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

(3-amino-5-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone
CID 107871959
(2-amino-5-bromo-3-pyridinyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 62185190
(3-amino-5-bromo-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 107872456
(2-amino-5-chlorophenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 61108944
(3-amino-5-bromo-2-methylphenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 107873267
(4-amino-3-pyridinyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 81239759
(3-amino-5-bromo-2-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 107872912
[4-(cyclopropylmethyl)piperazin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82829563
[4-(cyclopropylmethyl)piperazin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 61062640
(3-amino-5-bromo-2-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone
CID 107872942
(2-bromo-5-methoxyphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 55885511
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone
CID 95751379

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-bromo-2-methylphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (3-amino-5-bromo-2-methylphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone (CID 107872402) is (3-amino-5-bromo-2-methylphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-amino-5-bromo-2-methylphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-amino-5-bromo-2-methylphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone is Cc1c(N)cc(Br)cc1C(=O)N1CCN(CC2CC2)CC1.
What is the InChIKey of (3-amino-5-bromo-2-methylphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone?
The InChIKey is SWIDSJGJMIPRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-11-14(8-13(17)9-15(11)18)16(21)20-6-4-19(5-7-20)10-12-2-3-12/h8-9,12H,2-7,10,18H2,1H3.
What are the key properties of (3-amino-5-bromo-2-methylphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone?
(3-amino-5-bromo-2-methylphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone has a molecular weight of 352.28 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-bromo-2-methylphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 107872402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).