4-(3-azaspiro[5.5]undecan-3-yl)-3-chloroaniline

C16H23ClN2 — CID 55133879

IUPAC4-(3-azaspiro[5.5]undecan-3-yl)-3-chloroaniline
SMILESNc1ccc(N2CCC3(CCCCC3)CC2)c(Cl)c1
InChIInChI=1S/C16H23ClN2/c17-14-12-13(18)4-5-15(14)19-10-8-16(9-11-19)6-2-1-3-7-16/h4-5,12H,1-3,6-11,18H2
InChIKeyBCVBZHZBURHSEB-UHFFFAOYSA-N
MW278.83 g/mol
LogP4.47
Rot. Bonds1

About 4-(3-azaspiro[5.5]undecan-3-yl)-3-chloroaniline

4-(3-azaspiro[5.5]undecan-3-yl)-3-chloroaniline (PubChem CID 55133879) has the molecular formula C16H23ClN2 and a molecular weight of 278.83 g/mol. Its IUPAC name is 4-(3-azaspiro[5.5]undecan-3-yl)-3-chloroaniline.

Molecular Properties

Compound Name4-(3-azaspiro[5.5]undecan-3-yl)-3-chloroaniline
PubChem CID55133879
Molecular FormulaC16H23ClN2
Molecular Weight278.83 g/mol
Exact Mass278.15
IUPAC Name4-(3-azaspiro[5.5]undecan-3-yl)-3-chloroaniline
SMILESNc1ccc(N2CCC3(CCCCC3)CC2)c(Cl)c1
InChIInChI=1S/C16H23ClN2/c17-14-12-13(18)4-5-15(14)19-10-8-16(9-11-19)6-2-1-3-7-16/h4-5,12H,1-3,6-11,18H2
InChIKeyBCVBZHZBURHSEB-UHFFFAOYSA-N
XLogP4.47
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.83
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-azaspiro[5.5]undecan-3-yl)-3-chloroaniline?
The IUPAC name of 4-(3-azaspiro[5.5]undecan-3-yl)-3-chloroaniline (CID 55133879) is 4-(3-azaspiro[5.5]undecan-3-yl)-3-chloroaniline.
What is the SMILES notation for 4-(3-azaspiro[5.5]undecan-3-yl)-3-chloroaniline?
The canonical SMILES for 4-(3-azaspiro[5.5]undecan-3-yl)-3-chloroaniline is Nc1ccc(N2CCC3(CCCCC3)CC2)c(Cl)c1.
What is the InChIKey of 4-(3-azaspiro[5.5]undecan-3-yl)-3-chloroaniline?
The InChIKey is BCVBZHZBURHSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2/c17-14-12-13(18)4-5-15(14)19-10-8-16(9-11-19)6-2-1-3-7-16/h4-5,12H,1-3,6-11,18H2.
What are the key properties of 4-(3-azaspiro[5.5]undecan-3-yl)-3-chloroaniline?
4-(3-azaspiro[5.5]undecan-3-yl)-3-chloroaniline has a molecular weight of 278.83 g/mol, XLogP of 4.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azaspiro[5.5]undecan-3-yl)-3-chloroaniline is sourced from PubChem (CID 55133879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).