3-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]aniline

C18H28N2 — CID 62937705

IUPAC3-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]aniline
SMILESCC(c1cccc(N)c1)N1CCC2(CCCCC2)CC1
InChIInChI=1S/C18H28N2/c1-15(16-6-5-7-17(19)14-16)20-12-10-18(11-13-20)8-3-2-4-9-18/h5-7,14-15H,2-4,8-13,19H2,1H3
InChIKeyBDIQCLTWYUBWCW-UHFFFAOYSA-N
MW272.44 g/mol
LogP4.38
Rot. Bonds2

About 3-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]aniline

3-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]aniline (PubChem CID 62937705) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 3-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]aniline.

Molecular Properties

Compound Name3-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]aniline
PubChem CID62937705
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name3-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]aniline
SMILESCC(c1cccc(N)c1)N1CCC2(CCCCC2)CC1
InChIInChI=1S/C18H28N2/c1-15(16-6-5-7-17(19)14-16)20-12-10-18(11-13-20)8-3-2-4-9-18/h5-7,14-15H,2-4,8-13,19H2,1H3
InChIKeyBDIQCLTWYUBWCW-UHFFFAOYSA-N
XLogP4.38
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]aniline?
The IUPAC name of 3-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]aniline (CID 62937705) is 3-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]aniline.
What is the SMILES notation for 3-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]aniline?
The canonical SMILES for 3-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]aniline is CC(c1cccc(N)c1)N1CCC2(CCCCC2)CC1.
What is the InChIKey of 3-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]aniline?
The InChIKey is BDIQCLTWYUBWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-15(16-6-5-7-17(19)14-16)20-12-10-18(11-13-20)8-3-2-4-9-18/h5-7,14-15H,2-4,8-13,19H2,1H3.
What are the key properties of 3-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]aniline?
3-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]aniline has a molecular weight of 272.44 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]aniline is sourced from PubChem (CID 62937705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).