N,N-dimethyl-1-[methylamino(phenyl)methyl]cyclopentan-1-amine;2-ethoxy-4,6-bis(trifluoromethyl)benzaldehyde

C26H32F6N2O2 — CID 143249871

IUPACN,N-dimethyl-1-[methylamino(phenyl)methyl]cyclopentan-1-amine;2-ethoxy-4,6-bis(trifluoromethyl)benzaldehyde
SMILESCCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1C=O.CNC(c1ccccc1)C1(N(C)C)CCCC1
InChIInChI=1S/C15H24N2.C11H8F6O2/c1-16-14(13-9-5-4-6-10-13)15(17(2)3)11-7-8-12-15;1-2-19-9-4-6(10(12,13)14)3-8(7(9)5-18)11(15,16)17/h4-6,9-10,14,16H,7-8,11-12H2,1-3H3;3-5H,2H2,1H3
InChIKeyXBPKGOHAFHOYOO-UHFFFAOYSA-N
MW518.54 g/mol
LogP6.76
Rot. Bonds7

About N,N-dimethyl-1-[methylamino(phenyl)methyl]cyclopentan-1-amine;2-ethoxy-4,6-bis(trifluoromethyl)benzaldehyde

N,N-dimethyl-1-[methylamino(phenyl)methyl]cyclopentan-1-amine;2-ethoxy-4,6-bis(trifluoromethyl)benzaldehyde (PubChem CID 143249871) has the molecular formula C26H32F6N2O2 and a molecular weight of 518.54 g/mol. Its IUPAC name is N,N-dimethyl-1-[methylamino(phenyl)methyl]cyclopentan-1-amine;2-ethoxy-4,6-bis(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound NameN,N-dimethyl-1-[methylamino(phenyl)methyl]cyclopentan-1-amine;2-ethoxy-4,6-bis(trifluoromethyl)benzaldehyde
PubChem CID143249871
Molecular FormulaC26H32F6N2O2
Molecular Weight518.54 g/mol
Exact Mass518.24
IUPAC NameN,N-dimethyl-1-[methylamino(phenyl)methyl]cyclopentan-1-amine;2-ethoxy-4,6-bis(trifluoromethyl)benzaldehyde
SMILESCCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1C=O.CNC(c1ccccc1)C1(N(C)C)CCCC1
InChIInChI=1S/C15H24N2.C11H8F6O2/c1-16-14(13-9-5-4-6-10-13)15(17(2)3)11-7-8-12-15;1-2-19-9-4-6(10(12,13)14)3-8(7(9)5-18)11(15,16)17/h4-6,9-10,14,16H,7-8,11-12H2,1-3H3;3-5H,2H2,1H3
InChIKeyXBPKGOHAFHOYOO-UHFFFAOYSA-N
XLogP6.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[methylamino(phenyl)methyl]cyclopentan-1-amine;2-ethoxy-4,6-bis(trifluoromethyl)benzaldehyde?
The IUPAC name of N,N-dimethyl-1-[methylamino(phenyl)methyl]cyclopentan-1-amine;2-ethoxy-4,6-bis(trifluoromethyl)benzaldehyde (CID 143249871) is N,N-dimethyl-1-[methylamino(phenyl)methyl]cyclopentan-1-amine;2-ethoxy-4,6-bis(trifluoromethyl)benzaldehyde.
What is the SMILES notation for N,N-dimethyl-1-[methylamino(phenyl)methyl]cyclopentan-1-amine;2-ethoxy-4,6-bis(trifluoromethyl)benzaldehyde?
The canonical SMILES for N,N-dimethyl-1-[methylamino(phenyl)methyl]cyclopentan-1-amine;2-ethoxy-4,6-bis(trifluoromethyl)benzaldehyde is CCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1C=O.CNC(c1ccccc1)C1(N(C)C)CCCC1.
What is the InChIKey of N,N-dimethyl-1-[methylamino(phenyl)methyl]cyclopentan-1-amine;2-ethoxy-4,6-bis(trifluoromethyl)benzaldehyde?
The InChIKey is XBPKGOHAFHOYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2.C11H8F6O2/c1-16-14(13-9-5-4-6-10-13)15(17(2)3)11-7-8-12-15;1-2-19-9-4-6(10(12,13)14)3-8(7(9)5-18)11(15,16)17/h4-6,9-10,14,16H,7-8,11-12H2,1-3H3;3-5H,2H2,1H3.
What are the key properties of N,N-dimethyl-1-[methylamino(phenyl)methyl]cyclopentan-1-amine;2-ethoxy-4,6-bis(trifluoromethyl)benzaldehyde?
N,N-dimethyl-1-[methylamino(phenyl)methyl]cyclopentan-1-amine;2-ethoxy-4,6-bis(trifluoromethyl)benzaldehyde has a molecular weight of 518.54 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[methylamino(phenyl)methyl]cyclopentan-1-amine;2-ethoxy-4,6-bis(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 143249871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).