(1R)-1-[4-[(2-amino-4-methoxyphenyl)methyl]piperidin-1-yl]-6-ethylcyclohexa-2,4-dien-1-ol

C21H30N2O2 — CID 174798526

IUPAC(1R)-1-[4-[(2-amino-4-methoxyphenyl)methyl]piperidin-1-yl]-6-ethylcyclohexa-2,4-dien-1-ol
SMILESCCC1C=CC=C[C@]1(O)N1CCC(Cc2ccc(OC)cc2N)CC1
InChIInChI=1S/C21H30N2O2/c1-3-18-6-4-5-11-21(18,24)23-12-9-16(10-13-23)14-17-7-8-19(25-2)15-20(17)22/h4-8,11,15-16,18,24H,3,9-10,12-14,22H2,1-2H3/t18?,21-/m1/s1
InChIKeyWDOAADFDYAQWED-BDPMCISCSA-N
MW342.48 g/mol
LogP3.37
Rot. Bonds5

About (1R)-1-[4-[(2-amino-4-methoxyphenyl)methyl]piperidin-1-yl]-6-ethylcyclohexa-2,4-dien-1-ol

(1R)-1-[4-[(2-amino-4-methoxyphenyl)methyl]piperidin-1-yl]-6-ethylcyclohexa-2,4-dien-1-ol (PubChem CID 174798526) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is (1R)-1-[4-[(2-amino-4-methoxyphenyl)methyl]piperidin-1-yl]-6-ethylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name(1R)-1-[4-[(2-amino-4-methoxyphenyl)methyl]piperidin-1-yl]-6-ethylcyclohexa-2,4-dien-1-ol
PubChem CID174798526
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name(1R)-1-[4-[(2-amino-4-methoxyphenyl)methyl]piperidin-1-yl]-6-ethylcyclohexa-2,4-dien-1-ol
SMILESCCC1C=CC=C[C@]1(O)N1CCC(Cc2ccc(OC)cc2N)CC1
InChIInChI=1S/C21H30N2O2/c1-3-18-6-4-5-11-21(18,24)23-12-9-16(10-13-23)14-17-7-8-19(25-2)15-20(17)22/h4-8,11,15-16,18,24H,3,9-10,12-14,22H2,1-2H3/t18?,21-/m1/s1
InChIKeyWDOAADFDYAQWED-BDPMCISCSA-N
XLogP3.37
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(cyclopropylmethylamino)methyl]-5-methoxyaniline
CID 115413842
2-[4-[(2-amino-4-methoxyphenyl)methyl]piperidin-1-yl]-1-(4-methylphenyl)ethanol
CID 174798401
5-methoxy-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]aniline
CID 59353025
5-methoxy-2-(pyrrolidin-3-ylmethyl)aniline
CID 105459503
2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-methoxyaniline
CID 59352968
2-[6-ethyl-1-(1-methyl-2H-pyridin-2-yl)cyclohexa-2,4-dien-1-yl]-4-methoxyphenol;hydrobromide
CID 175530104
5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]aniline
CID 59353063
1-[(2-amino-4-methoxyphenyl)methyl]cyclohexan-1-ol
CID 141095478
1-[(2-amino-4-methoxyphenyl)methyl]-N,N-dimethylpiperidin-4-amine
CID 115413812
2-[[cyclopropylmethyl(methyl)amino]methyl]-5-methoxyaniline
CID 115413829
2-[(dimethylamino)methyl]-5-methoxyaniline
CID 53407611
1-[4-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-1-yl]-2-methylbutan-1-one
CID 15839520

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-[(2-amino-4-methoxyphenyl)methyl]piperidin-1-yl]-6-ethylcyclohexa-2,4-dien-1-ol?
The IUPAC name of (1R)-1-[4-[(2-amino-4-methoxyphenyl)methyl]piperidin-1-yl]-6-ethylcyclohexa-2,4-dien-1-ol (CID 174798526) is (1R)-1-[4-[(2-amino-4-methoxyphenyl)methyl]piperidin-1-yl]-6-ethylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for (1R)-1-[4-[(2-amino-4-methoxyphenyl)methyl]piperidin-1-yl]-6-ethylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for (1R)-1-[4-[(2-amino-4-methoxyphenyl)methyl]piperidin-1-yl]-6-ethylcyclohexa-2,4-dien-1-ol is CCC1C=CC=C[C@]1(O)N1CCC(Cc2ccc(OC)cc2N)CC1.
What is the InChIKey of (1R)-1-[4-[(2-amino-4-methoxyphenyl)methyl]piperidin-1-yl]-6-ethylcyclohexa-2,4-dien-1-ol?
The InChIKey is WDOAADFDYAQWED-BDPMCISCSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-3-18-6-4-5-11-21(18,24)23-12-9-16(10-13-23)14-17-7-8-19(25-2)15-20(17)22/h4-8,11,15-16,18,24H,3,9-10,12-14,22H2,1-2H3/t18?,21-/m1/s1.
What are the key properties of (1R)-1-[4-[(2-amino-4-methoxyphenyl)methyl]piperidin-1-yl]-6-ethylcyclohexa-2,4-dien-1-ol?
(1R)-1-[4-[(2-amino-4-methoxyphenyl)methyl]piperidin-1-yl]-6-ethylcyclohexa-2,4-dien-1-ol has a molecular weight of 342.48 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-[(2-amino-4-methoxyphenyl)methyl]piperidin-1-yl]-6-ethylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 174798526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).