3-amino-1-[2-(1-methylazepan-4-yl)phenyl]propan-1-one

C16H24N2O — CID 117405758

IUPAC3-amino-1-[2-(1-methylazepan-4-yl)phenyl]propan-1-one
SMILESCN1CCCC(c2ccccc2C(=O)CCN)CC1
InChIInChI=1S/C16H24N2O/c1-18-11-4-5-13(9-12-18)14-6-2-3-7-15(14)16(19)8-10-17/h2-3,6-7,13H,4-5,8-12,17H2,1H3
InChIKeyAYYMHSYICIWXBT-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.42
Rot. Bonds4

About 3-amino-1-[2-(1-methylazepan-4-yl)phenyl]propan-1-one

3-amino-1-[2-(1-methylazepan-4-yl)phenyl]propan-1-one (PubChem CID 117405758) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 3-amino-1-[2-(1-methylazepan-4-yl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[2-(1-methylazepan-4-yl)phenyl]propan-1-one
PubChem CID117405758
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name3-amino-1-[2-(1-methylazepan-4-yl)phenyl]propan-1-one
SMILESCN1CCCC(c2ccccc2C(=O)CCN)CC1
InChIInChI=1S/C16H24N2O/c1-18-11-4-5-13(9-12-18)14-6-2-3-7-15(14)16(19)8-10-17/h2-3,6-7,13H,4-5,8-12,17H2,1H3
InChIKeyAYYMHSYICIWXBT-UHFFFAOYSA-N
XLogP2.42
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-(1-methylazepan-4-yl)phenyl]propan-1-one?
The IUPAC name of 3-amino-1-[2-(1-methylazepan-4-yl)phenyl]propan-1-one (CID 117405758) is 3-amino-1-[2-(1-methylazepan-4-yl)phenyl]propan-1-one.
What is the SMILES notation for 3-amino-1-[2-(1-methylazepan-4-yl)phenyl]propan-1-one?
The canonical SMILES for 3-amino-1-[2-(1-methylazepan-4-yl)phenyl]propan-1-one is CN1CCCC(c2ccccc2C(=O)CCN)CC1.
What is the InChIKey of 3-amino-1-[2-(1-methylazepan-4-yl)phenyl]propan-1-one?
The InChIKey is AYYMHSYICIWXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-18-11-4-5-13(9-12-18)14-6-2-3-7-15(14)16(19)8-10-17/h2-3,6-7,13H,4-5,8-12,17H2,1H3.
What are the key properties of 3-amino-1-[2-(1-methylazepan-4-yl)phenyl]propan-1-one?
3-amino-1-[2-(1-methylazepan-4-yl)phenyl]propan-1-one has a molecular weight of 260.38 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-(1-methylazepan-4-yl)phenyl]propan-1-one is sourced from PubChem (CID 117405758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).