3-[[[(1R)-1-cyclohexylethyl]amino]-(4-methoxyphenyl)methyl]aniline

C22H30N2O — CID 70189187

IUPAC3-[[[(1R)-1-cyclohexylethyl]amino]-(4-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(C(N[C@H](C)C2CCCCC2)c2cccc(N)c2)cc1
InChIInChI=1S/C22H30N2O/c1-16(17-7-4-3-5-8-17)24-22(19-9-6-10-20(23)15-19)18-11-13-21(25-2)14-12-18/h6,9-17,22,24H,3-5,7-8,23H2,1-2H3/t16-,22?/m1/s1
InChIKeyJFQJGOMELCLDNG-XESZBRCGSA-N
MW338.50 g/mol
LogP4.93
Rot. Bonds6

About 3-[[[(1R)-1-cyclohexylethyl]amino]-(4-methoxyphenyl)methyl]aniline

3-[[[(1R)-1-cyclohexylethyl]amino]-(4-methoxyphenyl)methyl]aniline (PubChem CID 70189187) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is 3-[[[(1R)-1-cyclohexylethyl]amino]-(4-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name3-[[[(1R)-1-cyclohexylethyl]amino]-(4-methoxyphenyl)methyl]aniline
PubChem CID70189187
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC Name3-[[[(1R)-1-cyclohexylethyl]amino]-(4-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(C(N[C@H](C)C2CCCCC2)c2cccc(N)c2)cc1
InChIInChI=1S/C22H30N2O/c1-16(17-7-4-3-5-8-17)24-22(19-9-6-10-20(23)15-19)18-11-13-21(25-2)14-12-18/h6,9-17,22,24H,3-5,7-8,23H2,1-2H3/t16-,22?/m1/s1
InChIKeyJFQJGOMELCLDNG-XESZBRCGSA-N
XLogP4.93
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-cyclohexylethylamino)-(4-methoxyphenyl)methyl]aniline
CID 18334181
N-[(1S)-1-cycloheptylethyl]-1-(4-methoxyphenyl)propan-1-amine
CID 81389074
methyl 3-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzoate
CID 139837992
1-cyclobutyl-N-[1-(4-methoxyphenyl)ethyl]ethanamine
CID 115714644
3-[(3,3-diphenylpropylamino)-(4-methoxyphenyl)methyl]aniline
CID 18347065
1-cyclobutyl-N-[cyclopropyl-(4-methoxyphenyl)methyl]ethanamine
CID 115708071
4-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzonitrile
CID 139791611
(1S,2R)-2-amino-1-cyclohexyl-2-(4-methoxyphenyl)ethanol;hydrochloride
CID 171160552
N-[(1R)-1-cyclohexylethyl]-4-methoxyaniline
CID 101388874
(1R)-1-cycloheptyl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]ethanamine
CID 81391387
3-[1-(4-methoxyphenyl)sulfanylethyl]aniline
CID 61261653
3-(1-cyclobutylethyl)aniline
CID 115014570

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R)-1-cyclohexylethyl]amino]-(4-methoxyphenyl)methyl]aniline?
The IUPAC name of 3-[[[(1R)-1-cyclohexylethyl]amino]-(4-methoxyphenyl)methyl]aniline (CID 70189187) is 3-[[[(1R)-1-cyclohexylethyl]amino]-(4-methoxyphenyl)methyl]aniline.
What is the SMILES notation for 3-[[[(1R)-1-cyclohexylethyl]amino]-(4-methoxyphenyl)methyl]aniline?
The canonical SMILES for 3-[[[(1R)-1-cyclohexylethyl]amino]-(4-methoxyphenyl)methyl]aniline is COc1ccc(C(N[C@H](C)C2CCCCC2)c2cccc(N)c2)cc1.
What is the InChIKey of 3-[[[(1R)-1-cyclohexylethyl]amino]-(4-methoxyphenyl)methyl]aniline?
The InChIKey is JFQJGOMELCLDNG-XESZBRCGSA-N. The full InChI is InChI=1S/C22H30N2O/c1-16(17-7-4-3-5-8-17)24-22(19-9-6-10-20(23)15-19)18-11-13-21(25-2)14-12-18/h6,9-17,22,24H,3-5,7-8,23H2,1-2H3/t16-,22?/m1/s1.
What are the key properties of 3-[[[(1R)-1-cyclohexylethyl]amino]-(4-methoxyphenyl)methyl]aniline?
3-[[[(1R)-1-cyclohexylethyl]amino]-(4-methoxyphenyl)methyl]aniline has a molecular weight of 338.50 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1R)-1-cyclohexylethyl]amino]-(4-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 70189187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).