2-(3-amino-2-methylphenoxy)-1-(azepan-1-yl)propan-1-one

C16H24N2O2 — CID 43437815

IUPAC2-(3-amino-2-methylphenoxy)-1-(azepan-1-yl)propan-1-one
SMILESCc1c(N)cccc1OC(C)C(=O)N1CCCCCC1
InChIInChI=1S/C16H24N2O2/c1-12-14(17)8-7-9-15(12)20-13(2)16(19)18-10-5-3-4-6-11-18/h7-9,13H,3-6,10-11,17H2,1-2H3
InChIKeyPJMMIBHAOVVCQD-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.75
Rot. Bonds3

About 2-(3-amino-2-methylphenoxy)-1-(azepan-1-yl)propan-1-one

2-(3-amino-2-methylphenoxy)-1-(azepan-1-yl)propan-1-one (PubChem CID 43437815) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-(3-amino-2-methylphenoxy)-1-(azepan-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(3-amino-2-methylphenoxy)-1-(azepan-1-yl)propan-1-one
PubChem CID43437815
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-(3-amino-2-methylphenoxy)-1-(azepan-1-yl)propan-1-one
SMILESCc1c(N)cccc1OC(C)C(=O)N1CCCCCC1
InChIInChI=1S/C16H24N2O2/c1-12-14(17)8-7-9-15(12)20-13(2)16(19)18-10-5-3-4-6-11-18/h7-9,13H,3-6,10-11,17H2,1-2H3
InChIKeyPJMMIBHAOVVCQD-UHFFFAOYSA-N
XLogP2.75
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(azepan-1-yl)-2-(2,3-dimethylphenoxy)propan-1-one
CID 43908541
2-(2,3-dimethylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 42904169
2-(2-amino-4-methylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 61312232
(2S)-1-(azepan-1-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 9173596
2-(2-amino-4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 61313803
(2R)-2-(2-bromophenoxy)-1-piperidin-1-ylpropan-1-one
CID 28825799
2-(3-hydroxy-2-methylphenoxy)-1-morpholin-4-ylpropan-1-one
CID 43143211
2-[2-[(1S)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylpropan-1-one
CID 78931197
1-(azepan-1-yl)-2-[2-[(1R)-1-hydroxyethyl]phenoxy]propan-1-one
CID 63364988
2-chloro-6-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxybenzenecarbothioamide
CID 114322986
(2R)-1-(azepan-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 92677756
2-(2-amino-4-chlorophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43116101

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-methylphenoxy)-1-(azepan-1-yl)propan-1-one?
The IUPAC name of 2-(3-amino-2-methylphenoxy)-1-(azepan-1-yl)propan-1-one (CID 43437815) is 2-(3-amino-2-methylphenoxy)-1-(azepan-1-yl)propan-1-one.
What is the SMILES notation for 2-(3-amino-2-methylphenoxy)-1-(azepan-1-yl)propan-1-one?
The canonical SMILES for 2-(3-amino-2-methylphenoxy)-1-(azepan-1-yl)propan-1-one is Cc1c(N)cccc1OC(C)C(=O)N1CCCCCC1.
What is the InChIKey of 2-(3-amino-2-methylphenoxy)-1-(azepan-1-yl)propan-1-one?
The InChIKey is PJMMIBHAOVVCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12-14(17)8-7-9-15(12)20-13(2)16(19)18-10-5-3-4-6-11-18/h7-9,13H,3-6,10-11,17H2,1-2H3.
What are the key properties of 2-(3-amino-2-methylphenoxy)-1-(azepan-1-yl)propan-1-one?
2-(3-amino-2-methylphenoxy)-1-(azepan-1-yl)propan-1-one has a molecular weight of 276.38 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-methylphenoxy)-1-(azepan-1-yl)propan-1-one is sourced from PubChem (CID 43437815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).