(2-amino-3-bromophenyl)-(1,4-diazepan-1-yl)methanone

C12H16BrN3O — CID 82547204

IUPAC(2-amino-3-bromophenyl)-(1,4-diazepan-1-yl)methanone
SMILESNc1c(Br)cccc1C(=O)N1CCCNCC1
InChIInChI=1S/C12H16BrN3O/c13-10-4-1-3-9(11(10)14)12(17)16-7-2-5-15-6-8-16/h1,3-4,15H,2,5-8,14H2
InChIKeyLDVCQTNEVLMPDC-UHFFFAOYSA-N
MW298.18 g/mol
LogP1.47
Rot. Bonds1

About (2-amino-3-bromophenyl)-(1,4-diazepan-1-yl)methanone

(2-amino-3-bromophenyl)-(1,4-diazepan-1-yl)methanone (PubChem CID 82547204) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is (2-amino-3-bromophenyl)-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-3-bromophenyl)-(1,4-diazepan-1-yl)methanone
PubChem CID82547204
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name(2-amino-3-bromophenyl)-(1,4-diazepan-1-yl)methanone
SMILESNc1c(Br)cccc1C(=O)N1CCCNCC1
InChIInChI=1S/C12H16BrN3O/c13-10-4-1-3-9(11(10)14)12(17)16-7-2-5-15-6-8-16/h1,3-4,15H,2,5-8,14H2
InChIKeyLDVCQTNEVLMPDC-UHFFFAOYSA-N
XLogP1.47
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-bromophenyl)-(1,4-diazepan-1-yl)methanone
CID 16771837
(2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone
CID 119415708
(2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119415707
(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
CID 16777333
1,4-diazepan-1-yl(naphthalen-1-yl)methanone
CID 18933042
(2-amino-5-fluorophenyl)-(1,4-diazepan-1-yl)methanone
CID 43535352
1-(2-amino-3-bromobenzoyl)piperidine-3-carboxylic acid
CID 110451179
1,4-diazepan-1-yl-(2,6-dichlorophenyl)methanone;hydrochloride
CID 119417664
(2-bromo-5-methylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone
CID 122147503
(5-bromo-2-iodophenyl)-(1,4-diazepan-1-yl)methanone
CID 113265244
(2-amino-3-fluorophenyl)-pyrrolidin-1-ylmethanone
CID 62650888
[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-(1,4-diazepan-1-yl)methanone
CID 119417851

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-bromophenyl)-(1,4-diazepan-1-yl)methanone?
The IUPAC name of (2-amino-3-bromophenyl)-(1,4-diazepan-1-yl)methanone (CID 82547204) is (2-amino-3-bromophenyl)-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (2-amino-3-bromophenyl)-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for (2-amino-3-bromophenyl)-(1,4-diazepan-1-yl)methanone is Nc1c(Br)cccc1C(=O)N1CCCNCC1.
What is the InChIKey of (2-amino-3-bromophenyl)-(1,4-diazepan-1-yl)methanone?
The InChIKey is LDVCQTNEVLMPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c13-10-4-1-3-9(11(10)14)12(17)16-7-2-5-15-6-8-16/h1,3-4,15H,2,5-8,14H2.
What are the key properties of (2-amino-3-bromophenyl)-(1,4-diazepan-1-yl)methanone?
(2-amino-3-bromophenyl)-(1,4-diazepan-1-yl)methanone has a molecular weight of 298.18 g/mol, XLogP of 1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-bromophenyl)-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 82547204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).