2-(azepan-4-ylamino)-6-bromobenzamide

C13H18BrN3O — CID 107173668

IUPAC2-(azepan-4-ylamino)-6-bromobenzamide
SMILESNC(=O)c1c(Br)cccc1NC1CCCNCC1
InChIInChI=1S/C13H18BrN3O/c14-10-4-1-5-11(12(10)13(15)18)17-9-3-2-7-16-8-6-9/h1,4-5,9,16-17H,2-3,6-8H2,(H2,15,18)
InChIKeyIPONNDFKAIMFDZ-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.10
Rot. Bonds3

About 2-(azepan-4-ylamino)-6-bromobenzamide

2-(azepan-4-ylamino)-6-bromobenzamide (PubChem CID 107173668) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-(azepan-4-ylamino)-6-bromobenzamide.

Molecular Properties

Compound Name2-(azepan-4-ylamino)-6-bromobenzamide
PubChem CID107173668
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name2-(azepan-4-ylamino)-6-bromobenzamide
SMILESNC(=O)c1c(Br)cccc1NC1CCCNCC1
InChIInChI=1S/C13H18BrN3O/c14-10-4-1-5-11(12(10)13(15)18)17-9-3-2-7-16-8-6-9/h1,4-5,9,16-17H,2-3,6-8H2,(H2,15,18)
InChIKeyIPONNDFKAIMFDZ-UHFFFAOYSA-N
XLogP2.10
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-6-(piperidin-3-ylmethylamino)benzamide
CID 114884738
2-(8-azabicyclo[3.2.1]octan-3-ylamino)-6-bromobenzamide
CID 114884728
2-bromo-6-(1-piperidin-3-ylethylamino)benzamide
CID 114884744
2-bromo-6-(pyrrolidin-2-ylmethylamino)benzamide
CID 114884757
N-[3-bromo-2-(methoxymethyl)phenyl]azepan-4-amine
CID 103981751
2-[(2-aminocyclopropyl)amino]-6-bromobenzamide
CID 114884697
2-bromo-6-[2-(cycloheptylamino)ethylamino]benzamide
CID 114884984
5-(azepan-4-ylamino)naphthalen-1-ol
CID 103981451
4-(azepan-4-ylamino)-3-chlorobenzamide
CID 23068137
2-bromo-6-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide
CID 104982752
2-(piperidin-3-ylamino)benzamide
CID 63319381
5-(azepan-4-ylamino)benzene-1,3-dicarboxamide
CID 103980762

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-4-ylamino)-6-bromobenzamide?
The IUPAC name of 2-(azepan-4-ylamino)-6-bromobenzamide (CID 107173668) is 2-(azepan-4-ylamino)-6-bromobenzamide.
What is the SMILES notation for 2-(azepan-4-ylamino)-6-bromobenzamide?
The canonical SMILES for 2-(azepan-4-ylamino)-6-bromobenzamide is NC(=O)c1c(Br)cccc1NC1CCCNCC1.
What is the InChIKey of 2-(azepan-4-ylamino)-6-bromobenzamide?
The InChIKey is IPONNDFKAIMFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c14-10-4-1-5-11(12(10)13(15)18)17-9-3-2-7-16-8-6-9/h1,4-5,9,16-17H,2-3,6-8H2,(H2,15,18).
What are the key properties of 2-(azepan-4-ylamino)-6-bromobenzamide?
2-(azepan-4-ylamino)-6-bromobenzamide has a molecular weight of 312.21 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-4-ylamino)-6-bromobenzamide is sourced from PubChem (CID 107173668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).