7-(chloromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde

C19H25ClO — CID 162525473

IUPAC7-(chloromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde
SMILESCC1(C=O)CC2CC(C)(CCl)CC(c3ccccc3)(C2)C1
InChIInChI=1S/C19H25ClO/c1-17(13-20)8-15-9-18(2,14-21)12-19(10-15,11-17)16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3
InChIKeyJJIMDBNQJHLHBU-UHFFFAOYSA-N
MW304.86 g/mol
LogP4.97
Rot. Bonds3

About 7-(chloromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde

7-(chloromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde (PubChem CID 162525473) has the molecular formula C19H25ClO and a molecular weight of 304.86 g/mol. Its IUPAC name is 7-(chloromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde.

Molecular Properties

Compound Name7-(chloromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde
PubChem CID162525473
Molecular FormulaC19H25ClO
Molecular Weight304.86 g/mol
Exact Mass304.16
IUPAC Name7-(chloromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde
SMILESCC1(C=O)CC2CC(C)(CCl)CC(c3ccccc3)(C2)C1
InChIInChI=1S/C19H25ClO/c1-17(13-20)8-15-9-18(2,14-21)12-19(10-15,11-17)16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3
InChIKeyJJIMDBNQJHLHBU-UHFFFAOYSA-N
XLogP4.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.86
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cyclohexanamine;3,7-dimethyl-7-(nitrosomethyl)-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde
CID 162754693
3,6,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde
CID 162525807
4-aminopiperidine-1-carbaldehyde;3-ethyl-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane
CID 162525574
methyl 7-(hydroxymethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxylate
CID 137436348
3,7-dimethyl-7-(methylsulfanylmethyl)-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
CID 162525987
(3R,5R)-3-methyl-5-phenyladamantane-1-carboxylic acid
CID 137435972
(3R,5R)-3-methyl-5-phenyladamantane-1-carboxamide
CID 137435862
(7S)-N-cyclohexyl-7-ethyl-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
CID 142519787
2-(3,7-dimethyl-1-phenyl-3-bicyclo[3.3.1]nonanyl)-N-ethylacetamide
CID 130268861
6-ethyl-1-phenyltricyclo[4.3.1.13,8]undecane-3-carboxamide;molecular hydrogen
CID 142519943
2-cyclohexyl-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone
CID 158432369
(3-ethyl-5-phenyl-1-adamantyl)methanamine
CID 142519813

Frequently Asked Questions

What is the IUPAC name of 7-(chloromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde?
The IUPAC name of 7-(chloromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde (CID 162525473) is 7-(chloromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde.
What is the SMILES notation for 7-(chloromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde?
The canonical SMILES for 7-(chloromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde is CC1(C=O)CC2CC(C)(CCl)CC(c3ccccc3)(C2)C1.
What is the InChIKey of 7-(chloromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde?
The InChIKey is JJIMDBNQJHLHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClO/c1-17(13-20)8-15-9-18(2,14-21)12-19(10-15,11-17)16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3.
What are the key properties of 7-(chloromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde?
7-(chloromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde has a molecular weight of 304.86 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(chloromethyl)-3,7-dimethyl-1-phenylbicyclo[3.3.1]nonane-3-carbaldehyde is sourced from PubChem (CID 162525473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).