cyclohexanamine;3,7-dimethyl-7-(nitrosomethyl)-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde

C25H38N2O2 — CID 162754693

IUPACcyclohexanamine;3,7-dimethyl-7-(nitrosomethyl)-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde
SMILESCC1(C=O)CC2CC(C)(CN=O)CC(c3ccccc3)(C2)C1.NC1CCCCC1
InChIInChI=1S/C19H25NO2.C6H13N/c1-17(13-20-22)8-15-9-18(2,14-21)12-19(10-15,11-17)16-6-4-3-5-7-16;7-6-4-2-1-3-5-6/h3-7,14-15H,8-13H2,1-2H3;6H,1-5,7H2
InChIKeyQWMJHLGGONBNLD-UHFFFAOYSA-N
MW398.59 g/mol
LogP5.77
Rot. Bonds4

About cyclohexanamine;3,7-dimethyl-7-(nitrosomethyl)-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde

cyclohexanamine;3,7-dimethyl-7-(nitrosomethyl)-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde (PubChem CID 162754693) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is cyclohexanamine;3,7-dimethyl-7-(nitrosomethyl)-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde.

Molecular Properties

Compound Namecyclohexanamine;3,7-dimethyl-7-(nitrosomethyl)-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde
PubChem CID162754693
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC Namecyclohexanamine;3,7-dimethyl-7-(nitrosomethyl)-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde
SMILESCC1(C=O)CC2CC(C)(CN=O)CC(c3ccccc3)(C2)C1.NC1CCCCC1
InChIInChI=1S/C19H25NO2.C6H13N/c1-17(13-20-22)8-15-9-18(2,14-21)12-19(10-15,11-17)16-6-4-3-5-7-16;7-6-4-2-1-3-5-6/h3-7,14-15H,8-13H2,1-2H3;6H,1-5,7H2
InChIKeyQWMJHLGGONBNLD-UHFFFAOYSA-N
XLogP5.77
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(chloromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde
CID 162525473
4-aminopiperidine-1-carbaldehyde;3-ethyl-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane
CID 162525574
2-cyclohexyl-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone
CID 158432369
(7S)-N-cyclohexyl-7-ethyl-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
CID 142519787
cyclohexanamine;6-ethyl-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbothialdehyde
CID 162525919
(4-aminoazepan-1-yl)-(3-methyl-5-phenyl-1-adamantyl)methanone
CID 142519878
3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde
CID 162525807
3,7-dimethyl-7-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
CID 162525987
N-(4-aminocyclohexyl)-3-methyl-5-phenyladamantane-1-carboxamide
CID 152871733
1-[[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]methyl]piperidin-4-amine
CID 137436018
methyl 7-(hydroxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylate
CID 137436348
cyclohexanamine;6-hydroxy-N,3,6,7-tetramethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
CID 162525463

Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;3,7-dimethyl-7-(nitrosomethyl)-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde?
The IUPAC name of cyclohexanamine;3,7-dimethyl-7-(nitrosomethyl)-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde (CID 162754693) is cyclohexanamine;3,7-dimethyl-7-(nitrosomethyl)-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde.
What is the SMILES notation for cyclohexanamine;3,7-dimethyl-7-(nitrosomethyl)-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde?
The canonical SMILES for cyclohexanamine;3,7-dimethyl-7-(nitrosomethyl)-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde is CC1(C=O)CC2CC(C)(CN=O)CC(c3ccccc3)(C2)C1.NC1CCCCC1.
What is the InChIKey of cyclohexanamine;3,7-dimethyl-7-(nitrosomethyl)-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde?
The InChIKey is QWMJHLGGONBNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2.C6H13N/c1-17(13-20-22)8-15-9-18(2,14-21)12-19(10-15,11-17)16-6-4-3-5-7-16;7-6-4-2-1-3-5-6/h3-7,14-15H,8-13H2,1-2H3;6H,1-5,7H2.
What are the key properties of cyclohexanamine;3,7-dimethyl-7-(nitrosomethyl)-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde?
cyclohexanamine;3,7-dimethyl-7-(nitrosomethyl)-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde has a molecular weight of 398.59 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;3,7-dimethyl-7-(nitrosomethyl)-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde is sourced from PubChem (CID 162754693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).