[2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] formate

C17H25NO3 — CID 3056585

IUPAC[2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] formate
SMILESCOc1cccc(C2(OC=O)CCCCC2CN(C)C)c1
InChIInChI=1S/C17H25NO3/c1-18(2)12-15-7-4-5-10-17(15,21-13-19)14-8-6-9-16(11-14)20-3/h6,8-9,11,13,15H,4-5,7,10,12H2,1-3H3
InChIKeyLWUJVFJGULDRKI-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.82
Rot. Bonds6

About [2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] formate

[2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] formate (PubChem CID 3056585) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is [2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] formate.

Molecular Properties

Compound Name[2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] formate
PubChem CID3056585
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name[2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] formate
SMILESCOc1cccc(C2(OC=O)CCCCC2CN(C)C)c1
InChIInChI=1S/C17H25NO3/c1-18(2)12-15-7-4-5-10-17(15,21-13-19)14-8-6-9-16(11-14)20-3/h6,8-9,11,13,15H,4-5,7,10,12H2,1-3H3
InChIKeyLWUJVFJGULDRKI-UHFFFAOYSA-N
XLogP2.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.82
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

[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate
CID 54047851
[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate
CID 54049196
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] decanoate
CID 68612471
trans-(1S,3R)-3-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-2,2-dimethylcycloheptan-1-ol
CID 163525508
[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 54199487
1-(2-methoxy-2-phenylcyclohexyl)-N,N-dimethylmethanamine
CID 23497852
bis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride
CID 160528339
2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexane-1,4-dicarbaldehyde
CID 87868936
[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxy-4-methoxybenzoate
CID 10294357
cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;cis-(1R,2R)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-[3-(trideuteriomethoxy)phenyl]cyclohexan-1-ol;cis-(1R,2R)-2-[[bis(trideuteriomethyl)amino]methyl]-1-[3-(trideuteriomethoxy)phenyl]cyclohexan-1-ol;cis-(1S,2S)-2-[(dimethylamino)methyl]-1-[3-(trideuteriomethoxy)phenyl]cyclohexan-1-ol;cis-(1R,2R)-2-[(dimethylamino)methyl]-1-[3-(trideuteriomethoxy)phenyl]cyclohexan-1-ol;trans-(1R,2R)-2-[dideuterio(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol
CID 158683076
trans-(1R,2R)-2-(3-methoxyphenyl)-2-methylcyclohexan-1-amine
CID 121227280

Frequently Asked Questions

What is the IUPAC name of [2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] formate?
The IUPAC name of [2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] formate (CID 3056585) is [2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] formate.
What is the SMILES notation for [2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] formate?
The canonical SMILES for [2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] formate is COc1cccc(C2(OC=O)CCCCC2CN(C)C)c1.
What is the InChIKey of [2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] formate?
The InChIKey is LWUJVFJGULDRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-18(2)12-15-7-4-5-10-17(15,21-13-19)14-8-6-9-16(11-14)20-3/h6,8-9,11,13,15H,4-5,7,10,12H2,1-3H3.
What are the key properties of [2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] formate?
[2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] formate has a molecular weight of 291.39 g/mol, XLogP of 2.82, 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)cyclohexyl] formate is sourced from PubChem (CID 3056585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).