1-[4-(aminomethyl)cyclohexyl]-2-(4-tert-butylphenyl)ethanone

C19H29NO — CID 116592436

IUPAC1-[4-(aminomethyl)cyclohexyl]-2-(4-tert-butylphenyl)ethanone
SMILESCC(C)(C)c1ccc(CC(=O)C2CCC(CN)CC2)cc1
InChIInChI=1S/C19H29NO/c1-19(2,3)17-10-6-14(7-11-17)12-18(21)16-8-4-15(13-20)5-9-16/h6-7,10-11,15-16H,4-5,8-9,12-13,20H2,1-3H3
InChIKeySQSHSPHQSVVVMW-UHFFFAOYSA-N
MW287.45 g/mol
LogP3.86
Rot. Bonds4

About 1-[4-(aminomethyl)cyclohexyl]-2-(4-tert-butylphenyl)ethanone

1-[4-(aminomethyl)cyclohexyl]-2-(4-tert-butylphenyl)ethanone (PubChem CID 116592436) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is 1-[4-(aminomethyl)cyclohexyl]-2-(4-tert-butylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(aminomethyl)cyclohexyl]-2-(4-tert-butylphenyl)ethanone
PubChem CID116592436
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name1-[4-(aminomethyl)cyclohexyl]-2-(4-tert-butylphenyl)ethanone
SMILESCC(C)(C)c1ccc(CC(=O)C2CCC(CN)CC2)cc1
InChIInChI=1S/C19H29NO/c1-19(2,3)17-10-6-14(7-11-17)12-18(21)16-8-4-15(13-20)5-9-16/h6-7,10-11,15-16H,4-5,8-9,12-13,20H2,1-3H3
InChIKeySQSHSPHQSVVVMW-UHFFFAOYSA-N
XLogP3.86
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(aminomethyl)cyclohexyl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 116592401
2-(4-tert-butylphenyl)-1-cycloheptylethanone
CID 65399375
2-(4-tert-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
CID 58145202
2-(4-tert-butylphenyl)-1-(8-oxabicyclo[3.2.1]octan-3-yl)ethanone
CID 171949715
2-(4-tert-butylphenyl)-1-(3-methylcyclohexyl)ethanone
CID 63409366
2-(4-aminophenyl)-1-cyclopropylethanone
CID 116549622
2-(4-tert-butylphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171949725
1-(4-tert-butylcyclohexyl)-2-(4-methylphenyl)ethanone
CID 63527515
1-(4-aminocyclohexyl)-2-(4-hydroxyphenyl)ethanone
CID 116557390
1-cyclopentyl-2-[4-(trifluoromethyl)phenyl]ethanone
CID 62114725
2-(4-tert-butylphenyl)-1-(5-methyloxolan-2-yl)ethanone
CID 114967922
1-cyclopropyl-2-(4-iodophenyl)ethanone
CID 65478499

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)cyclohexyl]-2-(4-tert-butylphenyl)ethanone?
The IUPAC name of 1-[4-(aminomethyl)cyclohexyl]-2-(4-tert-butylphenyl)ethanone (CID 116592436) is 1-[4-(aminomethyl)cyclohexyl]-2-(4-tert-butylphenyl)ethanone.
What is the SMILES notation for 1-[4-(aminomethyl)cyclohexyl]-2-(4-tert-butylphenyl)ethanone?
The canonical SMILES for 1-[4-(aminomethyl)cyclohexyl]-2-(4-tert-butylphenyl)ethanone is CC(C)(C)c1ccc(CC(=O)C2CCC(CN)CC2)cc1.
What is the InChIKey of 1-[4-(aminomethyl)cyclohexyl]-2-(4-tert-butylphenyl)ethanone?
The InChIKey is SQSHSPHQSVVVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO/c1-19(2,3)17-10-6-14(7-11-17)12-18(21)16-8-4-15(13-20)5-9-16/h6-7,10-11,15-16H,4-5,8-9,12-13,20H2,1-3H3.
What are the key properties of 1-[4-(aminomethyl)cyclohexyl]-2-(4-tert-butylphenyl)ethanone?
1-[4-(aminomethyl)cyclohexyl]-2-(4-tert-butylphenyl)ethanone has a molecular weight of 287.45 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)cyclohexyl]-2-(4-tert-butylphenyl)ethanone is sourced from PubChem (CID 116592436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).