N-[[4-(4-ethyl-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-methylaniline

C25H33N — CID 142430349

IUPACN-[[4-(4-ethyl-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-methylaniline
SMILESCCc1ccc(C23CCC(CNc4cccc(C)c4)(CC2)CC3)cc1C
InChIInChI=1S/C25H33N/c1-4-21-8-9-22(17-20(21)3)25-13-10-24(11-14-25,12-15-25)18-26-23-7-5-6-19(2)16-23/h5-9,16-17,26H,4,10-15,18H2,1-3H3
InChIKeyLZMIDEMMJLGWFF-UHFFFAOYSA-N
MW347.55 g/mol
LogP6.57
Rot. Bonds5

About N-[[4-(4-ethyl-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-methylaniline

N-[[4-(4-ethyl-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-methylaniline (PubChem CID 142430349) has the molecular formula C25H33N and a molecular weight of 347.55 g/mol. Its IUPAC name is N-[[4-(4-ethyl-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-methylaniline.

Molecular Properties

Compound NameN-[[4-(4-ethyl-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-methylaniline
PubChem CID142430349
Molecular FormulaC25H33N
Molecular Weight347.55 g/mol
Exact Mass347.26
IUPAC NameN-[[4-(4-ethyl-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-methylaniline
SMILESCCc1ccc(C23CCC(CNc4cccc(C)c4)(CC2)CC3)cc1C
InChIInChI=1S/C25H33N/c1-4-21-8-9-22(17-20(21)3)25-13-10-24(11-14-25,12-15-25)18-26-23-7-5-6-19(2)16-23/h5-9,16-17,26H,4,10-15,18H2,1-3H3
InChIKeyLZMIDEMMJLGWFF-UHFFFAOYSA-N
XLogP6.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.55
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[[4-(4-ethyl-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-methylaniline with MolForge

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Related Compounds

methyl 4-[(3-methylanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 174359757
N-[(2-ethylphenyl)methyl]-3-methylaniline
CID 21444100
1-[(3-methylanilino)methyl]cyclopentan-1-ol
CID 65210676
3-methyl-4-[(3-methylanilino)methyl]benzamide
CID 114479536
[1-(4-ethyl-3-methylphenyl)cyclopropyl]methanamine
CID 117281667
N-ethyl-3-methylaniline;sulfuric acid
CID 161001051
1-N'-(2-ethyl-6-methylphenyl)-1-N-(3-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108980753
methyl 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 154683004
N-(3,4-dimethylphenyl)-N'-(3-methylphenyl)ethane-1,2-diamine
CID 54806214
3-[(3-methylanilino)methyl]pyrrolidin-3-ol
CID 105459326
N-(cyclobutylmethyl)-3-methylaniline
CID 65459852
N-(2-ethylsulfonylethyl)-3-methylaniline
CID 43807532

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-ethyl-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-methylaniline?
The IUPAC name of N-[[4-(4-ethyl-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-methylaniline (CID 142430349) is N-[[4-(4-ethyl-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-methylaniline.
What is the SMILES notation for N-[[4-(4-ethyl-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-methylaniline?
The canonical SMILES for N-[[4-(4-ethyl-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-methylaniline is CCc1ccc(C23CCC(CNc4cccc(C)c4)(CC2)CC3)cc1C.
What is the InChIKey of N-[[4-(4-ethyl-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-methylaniline?
The InChIKey is LZMIDEMMJLGWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N/c1-4-21-8-9-22(17-20(21)3)25-13-10-24(11-14-25,12-15-25)18-26-23-7-5-6-19(2)16-23/h5-9,16-17,26H,4,10-15,18H2,1-3H3.
What are the key properties of N-[[4-(4-ethyl-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-methylaniline?
N-[[4-(4-ethyl-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-methylaniline has a molecular weight of 347.55 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-ethyl-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-methylaniline is sourced from PubChem (CID 142430349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).