N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride

C21H32Cl2N4 — CID 154887174

IUPACN-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride
SMILESCc1nccn1-c1ccccc1CNC1CCC2(CCNCC2)CC1.Cl.Cl
InChIInChI=1S/C21H30N4.2ClH/c1-17-23-14-15-25(17)20-5-3-2-4-18(20)16-24-19-6-8-21(9-7-19)10-12-22-13-11-21;;/h2-5,14-15,19,22,24H,6-13,16H2,1H3;2*1H
InChIKeyBZGAJKPQQXXHKJ-UHFFFAOYSA-N
MW411.42 g/mol
LogP4.43
Rot. Bonds4

About N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride

N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride (PubChem CID 154887174) has the molecular formula C21H32Cl2N4 and a molecular weight of 411.42 g/mol. Its IUPAC name is N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride.

Molecular Properties

Compound NameN-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride
PubChem CID154887174
Molecular FormulaC21H32Cl2N4
Molecular Weight411.42 g/mol
Exact Mass410.20
IUPAC NameN-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride
SMILESCc1nccn1-c1ccccc1CNC1CCC2(CCNCC2)CC1.Cl.Cl
InChIInChI=1S/C21H30N4.2ClH/c1-17-23-14-15-25(17)20-5-3-2-4-18(20)16-24-19-6-8-21(9-7-19)10-12-22-13-11-21;;/h2-5,14-15,19,22,24H,6-13,16H2,1H3;2*1H
InChIKeyBZGAJKPQQXXHKJ-UHFFFAOYSA-N
XLogP4.43
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride?
The IUPAC name of N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride (CID 154887174) is N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride.
What is the SMILES notation for N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride?
The canonical SMILES for N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride is Cc1nccn1-c1ccccc1CNC1CCC2(CCNCC2)CC1.Cl.Cl.
What is the InChIKey of N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride?
The InChIKey is BZGAJKPQQXXHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4.2ClH/c1-17-23-14-15-25(17)20-5-3-2-4-18(20)16-24-19-6-8-21(9-7-19)10-12-22-13-11-21;;/h2-5,14-15,19,22,24H,6-13,16H2,1H3;2*1H.
What are the key properties of N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride?
N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride has a molecular weight of 411.42 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-3-azaspiro[5.5]undecan-9-amine;dihydrochloride is sourced from PubChem (CID 154887174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).