1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(2,4,5-trimethylphenyl)ethyl]ethanamine

C20H31N — CID 43099010

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(2,4,5-trimethylphenyl)ethyl]ethanamine
SMILESCc1cc(C)c(C(C)NC(C)C2CC3CCC2C3)cc1C
InChIInChI=1S/C20H31N/c1-12-8-14(3)19(9-13(12)2)15(4)21-16(5)20-11-17-6-7-18(20)10-17/h8-9,15-18,20-21H,6-7,10-11H2,1-5H3
InChIKeyCMUNFXCULNGJPQ-UHFFFAOYSA-N
MW285.48 g/mol
LogP5.09
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(2,4,5-trimethylphenyl)ethyl]ethanamine

1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(2,4,5-trimethylphenyl)ethyl]ethanamine (PubChem CID 43099010) has the molecular formula C20H31N and a molecular weight of 285.48 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(2,4,5-trimethylphenyl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(2,4,5-trimethylphenyl)ethyl]ethanamine
PubChem CID43099010
Molecular FormulaC20H31N
Molecular Weight285.48 g/mol
Exact Mass285.25
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(2,4,5-trimethylphenyl)ethyl]ethanamine
SMILESCc1cc(C)c(C(C)NC(C)C2CC3CCC2C3)cc1C
InChIInChI=1S/C20H31N/c1-12-8-14(3)19(9-13(12)2)15(4)21-16(5)20-11-17-6-7-18(20)10-17/h8-9,15-18,20-21H,6-7,10-11H2,1-5H3
InChIKeyCMUNFXCULNGJPQ-UHFFFAOYSA-N
XLogP5.09
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 ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(2,4-dimethylphenyl)ethyl]ethanamine
CID 43111844
4-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]ethyl]benzene-1,3-diol
CID 43193368
1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(2,4-dichlorophenyl)ethyl]ethanamine
CID 43104674
(1S)-1-cyclopentyl-N-[1-(2,4,5-trimethylphenyl)ethyl]ethanamine
CID 81385919
1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(5-ethylthiophen-2-yl)ethyl]ethanamine
CID 63422667
2-bicyclo[2.2.1]heptanyl-(2-chloro-4,5-dimethylphenyl)methanol
CID 115484426
1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethanamine
CID 43761065
1-(2-bicyclo[2.2.1]heptanyl)-N-[bis(4-fluorophenyl)methyl]ethanamine
CID 4848964
(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[bis(4-fluorophenyl)methyl]ethanamine
CID 98305321
1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]ethanamine
CID 75414550
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2,4-dimethylphenyl)thiourea
CID 19651465
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-bromo-4-methylpyridin-2-amine
CID 114869144

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(2,4,5-trimethylphenyl)ethyl]ethanamine?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(2,4,5-trimethylphenyl)ethyl]ethanamine (CID 43099010) is 1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(2,4,5-trimethylphenyl)ethyl]ethanamine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(2,4,5-trimethylphenyl)ethyl]ethanamine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(2,4,5-trimethylphenyl)ethyl]ethanamine is Cc1cc(C)c(C(C)NC(C)C2CC3CCC2C3)cc1C.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(2,4,5-trimethylphenyl)ethyl]ethanamine?
The InChIKey is CMUNFXCULNGJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N/c1-12-8-14(3)19(9-13(12)2)15(4)21-16(5)20-11-17-6-7-18(20)10-17/h8-9,15-18,20-21H,6-7,10-11H2,1-5H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(2,4,5-trimethylphenyl)ethyl]ethanamine?
1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(2,4,5-trimethylphenyl)ethyl]ethanamine has a molecular weight of 285.48 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(2,4,5-trimethylphenyl)ethyl]ethanamine is sourced from PubChem (CID 43099010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).