(2-amino-4-bromophenyl)-(azepan-1-yl)methanone

C13H17BrN2O — CID 69071535

IUPAC(2-amino-4-bromophenyl)-(azepan-1-yl)methanone
SMILESNc1cc(Br)ccc1C(=O)N1CCCCCC1
InChIInChI=1S/C13H17BrN2O/c14-10-5-6-11(12(15)9-10)13(17)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,15H2
InChIKeyYMCKHVNRYLTGMY-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.05
Rot. Bonds1

About (2-amino-4-bromophenyl)-(azepan-1-yl)methanone

(2-amino-4-bromophenyl)-(azepan-1-yl)methanone (PubChem CID 69071535) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is (2-amino-4-bromophenyl)-(azepan-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-4-bromophenyl)-(azepan-1-yl)methanone
PubChem CID69071535
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name(2-amino-4-bromophenyl)-(azepan-1-yl)methanone
SMILESNc1cc(Br)ccc1C(=O)N1CCCCCC1
InChIInChI=1S/C13H17BrN2O/c14-10-5-6-11(12(15)9-10)13(17)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,15H2
InChIKeyYMCKHVNRYLTGMY-UHFFFAOYSA-N
XLogP3.05
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-4-bromophenyl)-(1,4-thiazepan-4-yl)methanone
CID 79722119
1-(2-amino-4-bromobenzoyl)piperidine-3-carboxamide
CID 79714737
1-(2-amino-4-bromobenzoyl)piperidine-4-carboxylic acid
CID 79722642
(4-bromo-2-hydroxyphenyl)-piperidin-1-ylmethanone
CID 47080583
(2-amino-4-bromophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 79706736
(2,4-diaminophenyl)-pyrrolidin-1-ylmethanone
CID 61091444
(2-amino-4-fluorophenyl)-(azocan-1-yl)methanone
CID 55139020
(2-aminophenyl)-piperidin-1-ylmethanone
CID 558730
(2-aminophenyl)-(azepan-1-yl)methanone
CID 726247
azocan-1-yl-(5-bromo-2-chlorophenyl)methanone
CID 17167181
(2-amino-4-bromophenyl)-(4-prop-2-enylpiperazin-1-yl)methanone
CID 79722355
azocan-1-yl-(5-bromo-2-fluorophenyl)methanone
CID 28801538

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-bromophenyl)-(azepan-1-yl)methanone?
The IUPAC name of (2-amino-4-bromophenyl)-(azepan-1-yl)methanone (CID 69071535) is (2-amino-4-bromophenyl)-(azepan-1-yl)methanone.
What is the SMILES notation for (2-amino-4-bromophenyl)-(azepan-1-yl)methanone?
The canonical SMILES for (2-amino-4-bromophenyl)-(azepan-1-yl)methanone is Nc1cc(Br)ccc1C(=O)N1CCCCCC1.
What is the InChIKey of (2-amino-4-bromophenyl)-(azepan-1-yl)methanone?
The InChIKey is YMCKHVNRYLTGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c14-10-5-6-11(12(15)9-10)13(17)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,15H2.
What are the key properties of (2-amino-4-bromophenyl)-(azepan-1-yl)methanone?
(2-amino-4-bromophenyl)-(azepan-1-yl)methanone has a molecular weight of 297.20 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-bromophenyl)-(azepan-1-yl)methanone is sourced from PubChem (CID 69071535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).