1-[4-(aminomethyl)-2-methylphenyl]-2-cycloheptylethanone

C17H25NO — CID 58073973

IUPAC1-[4-(aminomethyl)-2-methylphenyl]-2-cycloheptylethanone
SMILESCc1cc(CN)ccc1C(=O)CC1CCCCCC1
InChIInChI=1S/C17H25NO/c1-13-10-15(12-18)8-9-16(13)17(19)11-14-6-4-2-3-5-7-14/h8-10,14H,2-7,11-12,18H2,1H3
InChIKeyZYJVOXPFTUAIFY-UHFFFAOYSA-N
MW259.39 g/mol
LogP4.00
Rot. Bonds4

About 1-[4-(aminomethyl)-2-methylphenyl]-2-cycloheptylethanone

1-[4-(aminomethyl)-2-methylphenyl]-2-cycloheptylethanone (PubChem CID 58073973) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-2-methylphenyl]-2-cycloheptylethanone.

Molecular Properties

Compound Name1-[4-(aminomethyl)-2-methylphenyl]-2-cycloheptylethanone
PubChem CID58073973
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name1-[4-(aminomethyl)-2-methylphenyl]-2-cycloheptylethanone
SMILESCc1cc(CN)ccc1C(=O)CC1CCCCCC1
InChIInChI=1S/C17H25NO/c1-13-10-15(12-18)8-9-16(13)17(19)11-14-6-4-2-3-5-7-14/h8-10,14H,2-7,11-12,18H2,1H3
InChIKeyZYJVOXPFTUAIFY-UHFFFAOYSA-N
XLogP4.00
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-2-methylphenyl]-2-cycloheptylethanone?
The IUPAC name of 1-[4-(aminomethyl)-2-methylphenyl]-2-cycloheptylethanone (CID 58073973) is 1-[4-(aminomethyl)-2-methylphenyl]-2-cycloheptylethanone.
What is the SMILES notation for 1-[4-(aminomethyl)-2-methylphenyl]-2-cycloheptylethanone?
The canonical SMILES for 1-[4-(aminomethyl)-2-methylphenyl]-2-cycloheptylethanone is Cc1cc(CN)ccc1C(=O)CC1CCCCCC1.
What is the InChIKey of 1-[4-(aminomethyl)-2-methylphenyl]-2-cycloheptylethanone?
The InChIKey is ZYJVOXPFTUAIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-13-10-15(12-18)8-9-16(13)17(19)11-14-6-4-2-3-5-7-14/h8-10,14H,2-7,11-12,18H2,1H3.
What are the key properties of 1-[4-(aminomethyl)-2-methylphenyl]-2-cycloheptylethanone?
1-[4-(aminomethyl)-2-methylphenyl]-2-cycloheptylethanone has a molecular weight of 259.39 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-2-methylphenyl]-2-cycloheptylethanone is sourced from PubChem (CID 58073973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).