1-(3-aminophenyl)-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one

C16H18N2O — CID 162394695

IUPAC1-(3-aminophenyl)-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one
SMILESCc1[nH]c(-c2cccc(N)c2)c2c1C(=O)CCCC2
InChIInChI=1S/C16H18N2O/c1-10-15-13(7-2-3-8-14(15)19)16(18-10)11-5-4-6-12(17)9-11/h4-6,9,18H,2-3,7-8,17H2,1H3
InChIKeyFRCOUOQCUILHQF-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.48
Rot. Bonds1

About 1-(3-aminophenyl)-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one

1-(3-aminophenyl)-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one (PubChem CID 162394695) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(3-aminophenyl)-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one.

Molecular Properties

Compound Name1-(3-aminophenyl)-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one
PubChem CID162394695
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name1-(3-aminophenyl)-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one
SMILESCc1[nH]c(-c2cccc(N)c2)c2c1C(=O)CCCC2
InChIInChI=1S/C16H18N2O/c1-10-15-13(7-2-3-8-14(15)19)16(18-10)11-5-4-6-12(17)9-11/h4-6,9,18H,2-3,7-8,17H2,1H3
InChIKeyFRCOUOQCUILHQF-UHFFFAOYSA-N
XLogP3.48
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one?
The IUPAC name of 1-(3-aminophenyl)-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one (CID 162394695) is 1-(3-aminophenyl)-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one.
What is the SMILES notation for 1-(3-aminophenyl)-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one?
The canonical SMILES for 1-(3-aminophenyl)-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one is Cc1[nH]c(-c2cccc(N)c2)c2c1C(=O)CCCC2.
What is the InChIKey of 1-(3-aminophenyl)-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one?
The InChIKey is FRCOUOQCUILHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-10-15-13(7-2-3-8-14(15)19)16(18-10)11-5-4-6-12(17)9-11/h4-6,9,18H,2-3,7-8,17H2,1H3.
What are the key properties of 1-(3-aminophenyl)-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one?
1-(3-aminophenyl)-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one has a molecular weight of 254.33 g/mol, XLogP of 3.48, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrol-4-one is sourced from PubChem (CID 162394695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).