(3-amino-4-bromophenyl)-(3-azaspiro[5.5]undecan-3-yl)methanone

C17H23BrN2O — CID 62935978

IUPAC(3-amino-4-bromophenyl)-(3-azaspiro[5.5]undecan-3-yl)methanone
SMILESNc1cc(C(=O)N2CCC3(CCCCC3)CC2)ccc1Br
InChIInChI=1S/C17H23BrN2O/c18-14-5-4-13(12-15(14)19)16(21)20-10-8-17(9-11-20)6-2-1-3-7-17/h4-5,12H,1-3,6-11,19H2
InChIKeyZPHQKTJZGZUFCP-UHFFFAOYSA-N
MW351.29 g/mol
LogP4.22
Rot. Bonds1

About (3-amino-4-bromophenyl)-(3-azaspiro[5.5]undecan-3-yl)methanone

(3-amino-4-bromophenyl)-(3-azaspiro[5.5]undecan-3-yl)methanone (PubChem CID 62935978) has the molecular formula C17H23BrN2O and a molecular weight of 351.29 g/mol. Its IUPAC name is (3-amino-4-bromophenyl)-(3-azaspiro[5.5]undecan-3-yl)methanone.

Molecular Properties

Compound Name(3-amino-4-bromophenyl)-(3-azaspiro[5.5]undecan-3-yl)methanone
PubChem CID62935978
Molecular FormulaC17H23BrN2O
Molecular Weight351.29 g/mol
Exact Mass350.10
IUPAC Name(3-amino-4-bromophenyl)-(3-azaspiro[5.5]undecan-3-yl)methanone
SMILESNc1cc(C(=O)N2CCC3(CCCCC3)CC2)ccc1Br
InChIInChI=1S/C17H23BrN2O/c18-14-5-4-13(12-15(14)19)16(21)20-10-8-17(9-11-20)6-2-1-3-7-17/h4-5,12H,1-3,6-11,19H2
InChIKeyZPHQKTJZGZUFCP-UHFFFAOYSA-N
XLogP4.22
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 54.22
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

8-azaspiro[4.5]decan-8-yl-(4-bromo-3-chlorophenyl)methanone
CID 81307681
(3-amino-4-bromophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103355028
6-azaspiro[2.5]octan-6-yl-(4-bromo-3-chlorophenyl)methanone
CID 167530662
4-(3-amino-4-bromobenzoyl)piperazine-1-carbaldehyde
CID 39451903
(2-amino-4-pyridinyl)-(8-azaspiro[4.5]decan-8-yl)methanone
CID 63161919
8-azaspiro[4.5]decan-8-yl-(2-bromo-4-pyridinyl)methanone
CID 103755510
methyl 4-(3-amino-4-bromobenzoyl)piperazine-1-carboxylate
CID 61139319
1-(3-amino-4-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 107813100
3-azaspiro[5.5]undecan-3-yl-[4-(bromomethyl)phenyl]methanone
CID 102851630
6-azaspiro[2.5]octan-6-yl-(3-bromo-4-methylphenyl)methanone
CID 167530654
(3-amino-4-bromophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 61092791
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(3-amino-4-bromophenyl)methanone
CID 115558697

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-bromophenyl)-(3-azaspiro[5.5]undecan-3-yl)methanone?
The IUPAC name of (3-amino-4-bromophenyl)-(3-azaspiro[5.5]undecan-3-yl)methanone (CID 62935978) is (3-amino-4-bromophenyl)-(3-azaspiro[5.5]undecan-3-yl)methanone.
What is the SMILES notation for (3-amino-4-bromophenyl)-(3-azaspiro[5.5]undecan-3-yl)methanone?
The canonical SMILES for (3-amino-4-bromophenyl)-(3-azaspiro[5.5]undecan-3-yl)methanone is Nc1cc(C(=O)N2CCC3(CCCCC3)CC2)ccc1Br.
What is the InChIKey of (3-amino-4-bromophenyl)-(3-azaspiro[5.5]undecan-3-yl)methanone?
The InChIKey is ZPHQKTJZGZUFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O/c18-14-5-4-13(12-15(14)19)16(21)20-10-8-17(9-11-20)6-2-1-3-7-17/h4-5,12H,1-3,6-11,19H2.
What are the key properties of (3-amino-4-bromophenyl)-(3-azaspiro[5.5]undecan-3-yl)methanone?
(3-amino-4-bromophenyl)-(3-azaspiro[5.5]undecan-3-yl)methanone has a molecular weight of 351.29 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-bromophenyl)-(3-azaspiro[5.5]undecan-3-yl)methanone is sourced from PubChem (CID 62935978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).