1-[(3-amino-5-bromophenyl)methyl]azocan-2-one

C14H19BrN2O — CID 103350061

IUPAC1-[(3-amino-5-bromophenyl)methyl]azocan-2-one
SMILESNc1cc(Br)cc(CN2CCCCCCC2=O)c1
InChIInChI=1S/C14H19BrN2O/c15-12-7-11(8-13(16)9-12)10-17-6-4-2-1-3-5-14(17)18/h7-9H,1-6,10,16H2
InChIKeyNBROQMDQSIOPGC-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.32
Rot. Bonds2

About 1-[(3-amino-5-bromophenyl)methyl]azocan-2-one

1-[(3-amino-5-bromophenyl)methyl]azocan-2-one (PubChem CID 103350061) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 1-[(3-amino-5-bromophenyl)methyl]azocan-2-one.

Molecular Properties

Compound Name1-[(3-amino-5-bromophenyl)methyl]azocan-2-one
PubChem CID103350061
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name1-[(3-amino-5-bromophenyl)methyl]azocan-2-one
SMILESNc1cc(Br)cc(CN2CCCCCCC2=O)c1
InChIInChI=1S/C14H19BrN2O/c15-12-7-11(8-13(16)9-12)10-17-6-4-2-1-3-5-14(17)18/h7-9H,1-6,10,16H2
InChIKeyNBROQMDQSIOPGC-UHFFFAOYSA-N
XLogP3.32
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.32
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

1-[(4-bromophenyl)methyl]azepan-2-one
CID 55137398
3-[(3-amino-5-bromophenyl)methyl]-1,3-oxazolidin-2-one
CID 103350065
1-[(3-bromophenyl)methyl]pyrrolidin-2-one
CID 61414137
1-[(4-fluorophenyl)methyl]azepan-2-one
CID 154273809
3-bromo-5-(oxazinan-2-ylmethyl)aniline
CID 103350008
1-[(2-hydrazinyl-4-pyridinyl)methyl]azepan-2-one
CID 62471933
1-[(2-chloro-4-pyridinyl)methyl]azocan-2-one
CID 62471320
1-[(4-phenylphenyl)methyl]azepan-2-one
CID 141141675
1-[[3-(aminomethyl)-4-fluorophenyl]methyl]azepan-2-one
CID 114012007
2-[(3-amino-5-bromophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 103350000
1-[(2-bromo-3-pyridinyl)methyl]piperidin-2-one
CID 58268580
1-[(2-amino-4-fluorophenyl)methyl]azepan-2-one
CID 64769011

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-5-bromophenyl)methyl]azocan-2-one?
The IUPAC name of 1-[(3-amino-5-bromophenyl)methyl]azocan-2-one (CID 103350061) is 1-[(3-amino-5-bromophenyl)methyl]azocan-2-one.
What is the SMILES notation for 1-[(3-amino-5-bromophenyl)methyl]azocan-2-one?
The canonical SMILES for 1-[(3-amino-5-bromophenyl)methyl]azocan-2-one is Nc1cc(Br)cc(CN2CCCCCCC2=O)c1.
What is the InChIKey of 1-[(3-amino-5-bromophenyl)methyl]azocan-2-one?
The InChIKey is NBROQMDQSIOPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c15-12-7-11(8-13(16)9-12)10-17-6-4-2-1-3-5-14(17)18/h7-9H,1-6,10,16H2.
What are the key properties of 1-[(3-amino-5-bromophenyl)methyl]azocan-2-one?
1-[(3-amino-5-bromophenyl)methyl]azocan-2-one has a molecular weight of 311.22 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-5-bromophenyl)methyl]azocan-2-one is sourced from PubChem (CID 103350061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).