[4-(aminomethyl)cyclohexyl]-[3-(2-methylpropyl)phenyl]methanone

C18H27NO — CID 116592552

IUPAC[4-(aminomethyl)cyclohexyl]-[3-(2-methylpropyl)phenyl]methanone
SMILESCC(C)Cc1cccc(C(=O)C2CCC(CN)CC2)c1
InChIInChI=1S/C18H27NO/c1-13(2)10-15-4-3-5-17(11-15)18(20)16-8-6-14(12-19)7-9-16/h3-5,11,13-14,16H,6-10,12,19H2,1-2H3
InChIKeyQWCGWBPDPMFRTB-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.83
Rot. Bonds5

About [4-(aminomethyl)cyclohexyl]-[3-(2-methylpropyl)phenyl]methanone

[4-(aminomethyl)cyclohexyl]-[3-(2-methylpropyl)phenyl]methanone (PubChem CID 116592552) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is [4-(aminomethyl)cyclohexyl]-[3-(2-methylpropyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(aminomethyl)cyclohexyl]-[3-(2-methylpropyl)phenyl]methanone
PubChem CID116592552
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name[4-(aminomethyl)cyclohexyl]-[3-(2-methylpropyl)phenyl]methanone
SMILESCC(C)Cc1cccc(C(=O)C2CCC(CN)CC2)c1
InChIInChI=1S/C18H27NO/c1-13(2)10-15-4-3-5-17(11-15)18(20)16-8-6-14(12-19)7-9-16/h3-5,11,13-14,16H,6-10,12,19H2,1-2H3
InChIKeyQWCGWBPDPMFRTB-UHFFFAOYSA-N
XLogP3.83
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)cyclohexyl]-[3-(2-methylpropyl)phenyl]methanone?
The IUPAC name of [4-(aminomethyl)cyclohexyl]-[3-(2-methylpropyl)phenyl]methanone (CID 116592552) is [4-(aminomethyl)cyclohexyl]-[3-(2-methylpropyl)phenyl]methanone.
What is the SMILES notation for [4-(aminomethyl)cyclohexyl]-[3-(2-methylpropyl)phenyl]methanone?
The canonical SMILES for [4-(aminomethyl)cyclohexyl]-[3-(2-methylpropyl)phenyl]methanone is CC(C)Cc1cccc(C(=O)C2CCC(CN)CC2)c1.
What is the InChIKey of [4-(aminomethyl)cyclohexyl]-[3-(2-methylpropyl)phenyl]methanone?
The InChIKey is QWCGWBPDPMFRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-13(2)10-15-4-3-5-17(11-15)18(20)16-8-6-14(12-19)7-9-16/h3-5,11,13-14,16H,6-10,12,19H2,1-2H3.
What are the key properties of [4-(aminomethyl)cyclohexyl]-[3-(2-methylpropyl)phenyl]methanone?
[4-(aminomethyl)cyclohexyl]-[3-(2-methylpropyl)phenyl]methanone has a molecular weight of 273.42 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)cyclohexyl]-[3-(2-methylpropyl)phenyl]methanone is sourced from PubChem (CID 116592552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).