2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[(2-methoxyethylamino)methyl]oxan-4-yl]aniline

C23H36N2O2 — CID 69451809

IUPAC2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[(2-methoxyethylamino)methyl]oxan-4-yl]aniline
SMILESCOCCNCC1(c2ccc(N)c(C3=CCC(C)(C)CC3)c2)CCOCC1
InChIInChI=1S/C23H36N2O2/c1-22(2)8-6-18(7-9-22)20-16-19(4-5-21(20)24)23(10-13-27-14-11-23)17-25-12-15-26-3/h4-6,16,25H,7-15,17,24H2,1-3H3
InChIKeyTXTJWSFIPGLWLQ-UHFFFAOYSA-N
MW372.55 g/mol
LogP4.15
Rot. Bonds7

About 2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[(2-methoxyethylamino)methyl]oxan-4-yl]aniline

2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[(2-methoxyethylamino)methyl]oxan-4-yl]aniline (PubChem CID 69451809) has the molecular formula C23H36N2O2 and a molecular weight of 372.55 g/mol. Its IUPAC name is 2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[(2-methoxyethylamino)methyl]oxan-4-yl]aniline.

Molecular Properties

Compound Name2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[(2-methoxyethylamino)methyl]oxan-4-yl]aniline
PubChem CID69451809
Molecular FormulaC23H36N2O2
Molecular Weight372.55 g/mol
Exact Mass372.28
IUPAC Name2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[(2-methoxyethylamino)methyl]oxan-4-yl]aniline
SMILESCOCCNCC1(c2ccc(N)c(C3=CCC(C)(C)CC3)c2)CCOCC1
InChIInChI=1S/C23H36N2O2/c1-22(2)8-6-18(7-9-22)20-16-19(4-5-21(20)24)23(10-13-27-14-11-23)17-25-12-15-26-3/h4-6,16,25H,7-15,17,24H2,1-3H3
InChIKeyTXTJWSFIPGLWLQ-UHFFFAOYSA-N
XLogP4.15
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(aminomethyl)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)aniline
CID 69453328
N-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine
CID 62594975
4-[4-(aminomethyl)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)benzamide
CID 68836947
N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]-2-methoxyethanamine
CID 63036176
N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methoxyethanamine
CID 62596223
N-[[1-(3-fluorophenyl)cycloheptyl]methyl]-2-methoxyethanamine
CID 62596617
N-[[1-(3,5-difluorophenyl)cyclopropyl]methyl]-2-methoxyethanamine
CID 62595001
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide
CID 143568092
5-[1-[(2-methoxyethylamino)methyl]cyclopropyl]-1,2-oxazol-3-amine
CID 67537380
N-[[4-[(2,4-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methoxyethanamine
CID 62905405
N-[[4-[(5-fluoro-2-methylphenyl)methyl]oxan-4-yl]methyl]-2-methoxyethanamine
CID 105374968
2-methoxy-N-[[1-(4-methoxyphenyl)cyclohexyl]methyl]ethanamine
CID 62596604

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[(2-methoxyethylamino)methyl]oxan-4-yl]aniline?
The IUPAC name of 2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[(2-methoxyethylamino)methyl]oxan-4-yl]aniline (CID 69451809) is 2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[(2-methoxyethylamino)methyl]oxan-4-yl]aniline.
What is the SMILES notation for 2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[(2-methoxyethylamino)methyl]oxan-4-yl]aniline?
The canonical SMILES for 2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[(2-methoxyethylamino)methyl]oxan-4-yl]aniline is COCCNCC1(c2ccc(N)c(C3=CCC(C)(C)CC3)c2)CCOCC1.
What is the InChIKey of 2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[(2-methoxyethylamino)methyl]oxan-4-yl]aniline?
The InChIKey is TXTJWSFIPGLWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O2/c1-22(2)8-6-18(7-9-22)20-16-19(4-5-21(20)24)23(10-13-27-14-11-23)17-25-12-15-26-3/h4-6,16,25H,7-15,17,24H2,1-3H3.
What are the key properties of 2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[(2-methoxyethylamino)methyl]oxan-4-yl]aniline?
2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[(2-methoxyethylamino)methyl]oxan-4-yl]aniline has a molecular weight of 372.55 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[(2-methoxyethylamino)methyl]oxan-4-yl]aniline is sourced from PubChem (CID 69451809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).