1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-N-(3-bromophenyl)methanimine;hydrochloride

C23H28BrClN2 — CID 54603380

IUPAC1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-N-(3-bromophenyl)methanimine;hydrochloride
SMILESBrc1cccc(/N=C/c2ccc(N3CCC4(CCCCC4)CC3)cc2)c1.Cl
InChIInChI=1S/C23H27BrN2.ClH/c24-20-5-4-6-21(17-20)25-18-19-7-9-22(10-8-19)26-15-13-23(14-16-26)11-2-1-3-12-23;/h4-10,17-18H,1-3,11-16H2;1H/b25-18+;
InChIKeyDQFIBSSHGYUUBX-LHSXHHQOSA-N
MW447.85 g/mol
LogP7.17
Rot. Bonds3

About 1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-N-(3-bromophenyl)methanimine;hydrochloride

1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-N-(3-bromophenyl)methanimine;hydrochloride (PubChem CID 54603380) has the molecular formula C23H28BrClN2 and a molecular weight of 447.85 g/mol. Its IUPAC name is 1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-N-(3-bromophenyl)methanimine;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-N-(3-bromophenyl)methanimine;hydrochloride
PubChem CID54603380
Molecular FormulaC23H28BrClN2
Molecular Weight447.85 g/mol
Exact Mass446.11
IUPAC Name1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-N-(3-bromophenyl)methanimine;hydrochloride
SMILESBrc1cccc(/N=C/c2ccc(N3CCC4(CCCCC4)CC3)cc2)c1.Cl
InChIInChI=1S/C23H27BrN2.ClH/c24-20-5-4-6-21(17-20)25-18-19-7-9-22(10-8-19)26-15-13-23(14-16-26)11-2-1-3-12-23;/h4-10,17-18H,1-3,11-16H2;1H/b25-18+;
InChIKeyDQFIBSSHGYUUBX-LHSXHHQOSA-N
XLogP7.17
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.85
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-N-(3-bromophenyl)methanimine;hydrochloride?
The IUPAC name of 1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-N-(3-bromophenyl)methanimine;hydrochloride (CID 54603380) is 1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-N-(3-bromophenyl)methanimine;hydrochloride.
What is the SMILES notation for 1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-N-(3-bromophenyl)methanimine;hydrochloride?
The canonical SMILES for 1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-N-(3-bromophenyl)methanimine;hydrochloride is Brc1cccc(/N=C/c2ccc(N3CCC4(CCCCC4)CC3)cc2)c1.Cl.
What is the InChIKey of 1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-N-(3-bromophenyl)methanimine;hydrochloride?
The InChIKey is DQFIBSSHGYUUBX-LHSXHHQOSA-N. The full InChI is InChI=1S/C23H27BrN2.ClH/c24-20-5-4-6-21(17-20)25-18-19-7-9-22(10-8-19)26-15-13-23(14-16-26)11-2-1-3-12-23;/h4-10,17-18H,1-3,11-16H2;1H/b25-18+;.
What are the key properties of 1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-N-(3-bromophenyl)methanimine;hydrochloride?
1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-N-(3-bromophenyl)methanimine;hydrochloride has a molecular weight of 447.85 g/mol, XLogP of 7.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-N-(3-bromophenyl)methanimine;hydrochloride is sourced from PubChem (CID 54603380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).