5-(3-bromophenyl)-10-propan-2-yl-3-azaspiro[5.5]undecane

C19H28BrN — CID 107450706

IUPAC5-(3-bromophenyl)-10-propan-2-yl-3-azaspiro[5.5]undecane
SMILESCC(C)C1CCCC2(CCNCC2c2cccc(Br)c2)C1
InChIInChI=1S/C19H28BrN/c1-14(2)16-6-4-8-19(12-16)9-10-21-13-18(19)15-5-3-7-17(20)11-15/h3,5,7,11,14,16,18,21H,4,6,8-10,12-13H2,1-2H3
InChIKeyJZMVLBKDPJAAGW-UHFFFAOYSA-N
MW350.34 g/mol
LogP5.36
Rot. Bonds2

About 5-(3-bromophenyl)-10-propan-2-yl-3-azaspiro[5.5]undecane

5-(3-bromophenyl)-10-propan-2-yl-3-azaspiro[5.5]undecane (PubChem CID 107450706) has the molecular formula C19H28BrN and a molecular weight of 350.34 g/mol. Its IUPAC name is 5-(3-bromophenyl)-10-propan-2-yl-3-azaspiro[5.5]undecane.

Molecular Properties

Compound Name5-(3-bromophenyl)-10-propan-2-yl-3-azaspiro[5.5]undecane
PubChem CID107450706
Molecular FormulaC19H28BrN
Molecular Weight350.34 g/mol
Exact Mass349.14
IUPAC Name5-(3-bromophenyl)-10-propan-2-yl-3-azaspiro[5.5]undecane
SMILESCC(C)C1CCCC2(CCNCC2c2cccc(Br)c2)C1
InChIInChI=1S/C19H28BrN/c1-14(2)16-6-4-8-19(12-16)9-10-21-13-18(19)15-5-3-7-17(20)11-15/h3,5,7,11,14,16,18,21H,4,6,8-10,12-13H2,1-2H3
InChIKeyJZMVLBKDPJAAGW-UHFFFAOYSA-N
XLogP5.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.34
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-10-propan-2-yl-3-azaspiro[5.5]undecane?
The IUPAC name of 5-(3-bromophenyl)-10-propan-2-yl-3-azaspiro[5.5]undecane (CID 107450706) is 5-(3-bromophenyl)-10-propan-2-yl-3-azaspiro[5.5]undecane.
What is the SMILES notation for 5-(3-bromophenyl)-10-propan-2-yl-3-azaspiro[5.5]undecane?
The canonical SMILES for 5-(3-bromophenyl)-10-propan-2-yl-3-azaspiro[5.5]undecane is CC(C)C1CCCC2(CCNCC2c2cccc(Br)c2)C1.
What is the InChIKey of 5-(3-bromophenyl)-10-propan-2-yl-3-azaspiro[5.5]undecane?
The InChIKey is JZMVLBKDPJAAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrN/c1-14(2)16-6-4-8-19(12-16)9-10-21-13-18(19)15-5-3-7-17(20)11-15/h3,5,7,11,14,16,18,21H,4,6,8-10,12-13H2,1-2H3.
What are the key properties of 5-(3-bromophenyl)-10-propan-2-yl-3-azaspiro[5.5]undecane?
5-(3-bromophenyl)-10-propan-2-yl-3-azaspiro[5.5]undecane has a molecular weight of 350.34 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-10-propan-2-yl-3-azaspiro[5.5]undecane is sourced from PubChem (CID 107450706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).