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

C20H30N2O — CID 69453328

IUPAC4-[4-(aminomethyl)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)aniline
SMILESCC1(C)CC=C(c2cc(C3(CN)CCOCC3)ccc2N)CC1
InChIInChI=1S/C20H30N2O/c1-19(2)7-5-15(6-8-19)17-13-16(3-4-18(17)22)20(14-21)9-11-23-12-10-20/h3-5,13H,6-12,14,21-22H2,1-2H3
InChIKeyURRJDQUSOSLDKD-UHFFFAOYSA-N
MW314.47 g/mol
LogP3.87
Rot. Bonds3

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

4-[4-(aminomethyl)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)aniline (PubChem CID 69453328) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is 4-[4-(aminomethyl)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)aniline.

Molecular Properties

Compound Name4-[4-(aminomethyl)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)aniline
PubChem CID69453328
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name4-[4-(aminomethyl)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)aniline
SMILESCC1(C)CC=C(c2cc(C3(CN)CCOCC3)ccc2N)CC1
InChIInChI=1S/C20H30N2O/c1-19(2)7-5-15(6-8-19)17-13-16(3-4-18(17)22)20(14-21)9-11-23-12-10-20/h3-5,13H,6-12,14,21-22H2,1-2H3
InChIKeyURRJDQUSOSLDKD-UHFFFAOYSA-N
XLogP3.87
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.87
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

4-[4-(aminomethyl)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)benzamide
CID 68836947
2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[(2-methoxyethylamino)methyl]oxan-4-yl]aniline
CID 69451809
[4-(3,4-dimethoxyphenyl)oxan-4-yl]methanamine;hydrochloride
CID 2852629
4-amino-3-(4,4-dimethylcyclohexen-1-yl)-N,N-dimethylbenzamide
CID 68506015
1-[2-amino-4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2,4-dimethylpiperidin-1-yl]ethanone
CID 159642761
[4-(3,5-dimethylphenyl)oxan-4-yl]methanamine
CID 18525387
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-5-methyl-1H-imidazole-2-carboxamide
CID 143568092
4-[3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxan-4-ol
CID 141193162
[4-(3-methoxyphenyl)oxan-4-yl]methanamine
CID 61264029
4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]morpholine
CID 11304464
1-[2-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(oxan-4-ylmethyl)piperazine;hydrochloride
CID 23142553
[4-(4-nitrophenyl)oxan-4-yl]methanamine
CID 16641709

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)aniline?
The IUPAC name of 4-[4-(aminomethyl)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)aniline (CID 69453328) is 4-[4-(aminomethyl)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)aniline.
What is the SMILES notation for 4-[4-(aminomethyl)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)aniline?
The canonical SMILES for 4-[4-(aminomethyl)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)aniline is CC1(C)CC=C(c2cc(C3(CN)CCOCC3)ccc2N)CC1.
What is the InChIKey of 4-[4-(aminomethyl)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)aniline?
The InChIKey is URRJDQUSOSLDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O/c1-19(2)7-5-15(6-8-19)17-13-16(3-4-18(17)22)20(14-21)9-11-23-12-10-20/h3-5,13H,6-12,14,21-22H2,1-2H3.
What are the key properties of 4-[4-(aminomethyl)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)aniline?
4-[4-(aminomethyl)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)aniline has a molecular weight of 314.47 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)aniline is sourced from PubChem (CID 69453328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).