2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,4-dicarbaldehyde

C18H25NO3 — CID 87868936

IUPAC2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,4-dicarbaldehyde
SMILESCOc1cccc(C2(C=O)CCC(C=O)CC2CN(C)C)c1
InChIInChI=1S/C18H25NO3/c1-19(2)11-16-9-14(12-20)7-8-18(16,13-21)15-5-4-6-17(10-15)22-3/h4-6,10,12-14,16H,7-9,11H2,1-3H3
InChIKeyFAASJVABGRVMRF-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.31
Rot. Bonds6

About 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,4-dicarbaldehyde

2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,4-dicarbaldehyde (PubChem CID 87868936) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,4-dicarbaldehyde.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,4-dicarbaldehyde
PubChem CID87868936
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,4-dicarbaldehyde
SMILESCOc1cccc(C2(C=O)CCC(C=O)CC2CN(C)C)c1
InChIInChI=1S/C18H25NO3/c1-19(2)11-16-9-14(12-20)7-8-18(16,13-21)15-5-4-6-17(10-15)22-3/h4-6,10,12-14,16H,7-9,11H2,1-3H3
InChIKeyFAASJVABGRVMRF-UHFFFAOYSA-N
XLogP2.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] formate
CID 3056585
1-(3-methoxyphenyl)cyclobutane-1-carbaldehyde
CID 83684685
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
trans-(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexan-1-one
CID 67309947
(3R,4S)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)-1-oxothian-4-ol;hydrochloride
CID 3088837
3-[(dimethylamino)methyl]-2-(3-methoxyphenyl)bicyclo[4.2.0]octan-2-ol
CID 123593533
[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate
CID 54047851
trans-(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one
CID 54519657
trans-(1S,3R)-3-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-2,2-dimethylcycloheptan-1-ol
CID 163525508
(1S,2S,5S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-5-methylcyclohexan-1-ol;hydrochloride
CID 70216938
[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] cyclopentanecarboxylate
CID 69135557
(3S,4R)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid
CID 175115772

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,4-dicarbaldehyde?
The IUPAC name of 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,4-dicarbaldehyde (CID 87868936) is 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,4-dicarbaldehyde.
What is the SMILES notation for 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,4-dicarbaldehyde?
The canonical SMILES for 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,4-dicarbaldehyde is COc1cccc(C2(C=O)CCC(C=O)CC2CN(C)C)c1.
What is the InChIKey of 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,4-dicarbaldehyde?
The InChIKey is FAASJVABGRVMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-19(2)11-16-9-14(12-20)7-8-18(16,13-21)15-5-4-6-17(10-15)22-3/h4-6,10,12-14,16H,7-9,11H2,1-3H3.
What are the key properties of 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,4-dicarbaldehyde?
2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,4-dicarbaldehyde has a molecular weight of 303.40 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,4-dicarbaldehyde is sourced from PubChem (CID 87868936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).