N-[cycloocten-1-yl-(2,4,6-trimethylphenyl)methyl]ethanamine

C20H31N — CID 106656476

IUPACN-[cycloocten-1-yl-(2,4,6-trimethylphenyl)methyl]ethanamine
SMILESCCNC(C1=CCCCCCC1)c1c(C)cc(C)cc1C
InChIInChI=1S/C20H31N/c1-5-21-20(18-11-9-7-6-8-10-12-18)19-16(3)13-15(2)14-17(19)4/h11,13-14,20-21H,5-10,12H2,1-4H3
InChIKeyYMUFOMKLIONZKC-UHFFFAOYSA-N
MW285.48 g/mol
LogP5.54
Rot. Bonds4

About N-[cycloocten-1-yl-(2,4,6-trimethylphenyl)methyl]ethanamine

N-[cycloocten-1-yl-(2,4,6-trimethylphenyl)methyl]ethanamine (PubChem CID 106656476) has the molecular formula C20H31N and a molecular weight of 285.48 g/mol. Its IUPAC name is N-[cycloocten-1-yl-(2,4,6-trimethylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[cycloocten-1-yl-(2,4,6-trimethylphenyl)methyl]ethanamine
PubChem CID106656476
Molecular FormulaC20H31N
Molecular Weight285.48 g/mol
Exact Mass285.25
IUPAC NameN-[cycloocten-1-yl-(2,4,6-trimethylphenyl)methyl]ethanamine
SMILESCCNC(C1=CCCCCCC1)c1c(C)cc(C)cc1C
InChIInChI=1S/C20H31N/c1-5-21-20(18-11-9-7-6-8-10-12-18)19-16(3)13-15(2)14-17(19)4/h11,13-14,20-21H,5-10,12H2,1-4H3
InChIKeyYMUFOMKLIONZKC-UHFFFAOYSA-N
XLogP5.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.48
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-3,5-dimethylphenyl)-(cyclohepten-1-yl)methyl]ethanamine
CID 106654741
N-[(5-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656484
N-[(5-chloro-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656210
N-[cyclohexen-1-yl-(2-methylphenyl)methyl]ethanamine
CID 55034558
N-[(4-bromo-3-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 113396706
N-[cyclohexen-1-yl-(3-methylfuran-2-yl)methyl]ethanamine
CID 62078327
N-[(3-bromo-4-methylphenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 81471701
N-[[(1E)-cycloocten-1-yl]-(3-methyl-2-pyridinyl)methyl]ethanamine
CID 106652706
N-[[(1E)-cycloocten-1-yl]-(4-fluorophenyl)methyl]ethanamine
CID 106652433
N-[(5-bromothiophen-3-yl)-(cyclohepten-1-yl)methyl]ethanamine
CID 106657198
N-[(2-bromo-6-fluorophenyl)-(cyclohepten-1-yl)methyl]ethanamine
CID 114559017
N-[(4-chloro-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106652927

Frequently Asked Questions

What is the IUPAC name of N-[cycloocten-1-yl-(2,4,6-trimethylphenyl)methyl]ethanamine?
The IUPAC name of N-[cycloocten-1-yl-(2,4,6-trimethylphenyl)methyl]ethanamine (CID 106656476) is N-[cycloocten-1-yl-(2,4,6-trimethylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[cycloocten-1-yl-(2,4,6-trimethylphenyl)methyl]ethanamine?
The canonical SMILES for N-[cycloocten-1-yl-(2,4,6-trimethylphenyl)methyl]ethanamine is CCNC(C1=CCCCCCC1)c1c(C)cc(C)cc1C.
What is the InChIKey of N-[cycloocten-1-yl-(2,4,6-trimethylphenyl)methyl]ethanamine?
The InChIKey is YMUFOMKLIONZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N/c1-5-21-20(18-11-9-7-6-8-10-12-18)19-16(3)13-15(2)14-17(19)4/h11,13-14,20-21H,5-10,12H2,1-4H3.
What are the key properties of N-[cycloocten-1-yl-(2,4,6-trimethylphenyl)methyl]ethanamine?
N-[cycloocten-1-yl-(2,4,6-trimethylphenyl)methyl]ethanamine has a molecular weight of 285.48 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cycloocten-1-yl-(2,4,6-trimethylphenyl)methyl]ethanamine is sourced from PubChem (CID 106656476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).