N-methylcyclohex-2-en-1-amine;2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyacetaldehyde

C25H34BNO4 — CID 171649036

IUPACN-methylcyclohex-2-en-1-amine;2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyacetaldehyde
SMILESCC1(C)OB(c2ccc3ccc(OCC=O)cc3c2)OC1(C)C.CNC1C=CCCC1
InChIInChI=1S/C18H21BO4.C7H13N/c1-17(2)18(3,4)23-19(22-17)15-7-5-13-6-8-16(21-10-9-20)12-14(13)11-15;1-8-7-5-3-2-4-6-7/h5-9,11-12H,10H2,1-4H3;3,5,7-8H,2,4,6H2,1H3
InChIKeyMGMFZTLYEBHACU-UHFFFAOYSA-N
MW423.36 g/mol
LogP4.03
Rot. Bonds5

About N-methylcyclohex-2-en-1-amine;2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyacetaldehyde

N-methylcyclohex-2-en-1-amine;2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyacetaldehyde (PubChem CID 171649036) has the molecular formula C25H34BNO4 and a molecular weight of 423.36 g/mol. Its IUPAC name is N-methylcyclohex-2-en-1-amine;2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyacetaldehyde.

Molecular Properties

Compound NameN-methylcyclohex-2-en-1-amine;2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyacetaldehyde
PubChem CID171649036
Molecular FormulaC25H34BNO4
Molecular Weight423.36 g/mol
Exact Mass423.26
IUPAC NameN-methylcyclohex-2-en-1-amine;2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyacetaldehyde
SMILESCC1(C)OB(c2ccc3ccc(OCC=O)cc3c2)OC1(C)C.CNC1C=CCCC1
InChIInChI=1S/C18H21BO4.C7H13N/c1-17(2)18(3,4)23-19(22-17)15-7-5-13-6-8-16(21-10-9-20)12-14(13)11-15;1-8-7-5-3-2-4-6-7/h5-9,11-12H,10H2,1-4H3;3,5,7-8H,2,4,6H2,1H3
InChIKeyMGMFZTLYEBHACU-UHFFFAOYSA-N
XLogP4.03
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4,4-difluorocyclohexyl)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyacetamide
CID 176053593
N-cyclopentyl-2-naphthalen-2-yloxyacetamide
CID 873422
N-methyl-4-naphthalen-2-yloxybutan-1-amine;oxalic acid
CID 2948901
N-cyclohexyl-2-(2-naphthyloxy)acetamide
CID 968962
N-(1-methyl-3-phenylpropyl)-2-(2-naphthyloxy)acetamide
CID 2933377
N-methyl-8-naphthalen-2-yloxyoctan-1-amine
CID 9901695
3-(6-Methoxynaphthalen-2-yl)oxy-8-azabicyclo[3.2.1]oct-6-ene
CID 11999316
2-[(Naphthalen-2-yl)oxy]-N-octadecylacetamide
CID 53653450
2,6-Dimethyl-1-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxypropyl]piperidine
CID 68906161
(2S,6R)-2,6-dimethyl-1-[2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyethyl]piperidine
CID 68907869
2,6-Dimethyl-1-[3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxypropyl]piperidine
CID 68909934
2,6-Dimethyl-1-[2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyethyl]piperidine
CID 68940814

Frequently Asked Questions

What is the IUPAC name of N-methylcyclohex-2-en-1-amine;2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyacetaldehyde?
The IUPAC name of N-methylcyclohex-2-en-1-amine;2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyacetaldehyde (CID 171649036) is N-methylcyclohex-2-en-1-amine;2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyacetaldehyde.
What is the SMILES notation for N-methylcyclohex-2-en-1-amine;2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyacetaldehyde?
The canonical SMILES for N-methylcyclohex-2-en-1-amine;2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyacetaldehyde is CC1(C)OB(c2ccc3ccc(OCC=O)cc3c2)OC1(C)C.CNC1C=CCCC1.
What is the InChIKey of N-methylcyclohex-2-en-1-amine;2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyacetaldehyde?
The InChIKey is MGMFZTLYEBHACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BO4.C7H13N/c1-17(2)18(3,4)23-19(22-17)15-7-5-13-6-8-16(21-10-9-20)12-14(13)11-15;1-8-7-5-3-2-4-6-7/h5-9,11-12H,10H2,1-4H3;3,5,7-8H,2,4,6H2,1H3.
What are the key properties of N-methylcyclohex-2-en-1-amine;2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyacetaldehyde?
N-methylcyclohex-2-en-1-amine;2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyacetaldehyde has a molecular weight of 423.36 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylcyclohex-2-en-1-amine;2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyacetaldehyde is sourced from PubChem (CID 171649036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).