1-[3-amino-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropan-1-one

C16H24N2O2 — CID 82064319

IUPAC1-[3-amino-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1ccc(OCCN2CCCC2)c(N)c1
InChIInChI=1S/C16H24N2O2/c1-12(2)16(19)13-5-6-15(14(17)11-13)20-10-9-18-7-3-4-8-18/h5-6,11-12H,3-4,7-10,17H2,1-2H3
InChIKeyKHHHKFBYUSOFTP-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.58
Rot. Bonds6

About 1-[3-amino-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropan-1-one

1-[3-amino-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropan-1-one (PubChem CID 82064319) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[3-amino-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-amino-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropan-1-one
PubChem CID82064319
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[3-amino-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1ccc(OCCN2CCCC2)c(N)c1
InChIInChI=1S/C16H24N2O2/c1-12(2)16(19)13-5-6-15(14(17)11-13)20-10-9-18-7-3-4-8-18/h5-6,11-12H,3-4,7-10,17H2,1-2H3
InChIKeyKHHHKFBYUSOFTP-UHFFFAOYSA-N
XLogP2.58
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 82070469
3-amino-N-(2-methylpropyl)-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 82070467
1-[3-amino-4-[2-(dimethylamino)ethoxy]phenyl]-2-methylpropan-1-one
CID 82064323
4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoic acid
CID 82796589
1-[3-amino-4-(2-morpholin-4-ylethoxy)phenyl]ethanone
CID 82064195
2-[2-(azepan-1-yl)ethoxy]-5-methylaniline;dihydrochloride
CID 46736515
propyl 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoate
CID 82057522
1-(3-amino-4-methoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 82064923
2-[2-(azocan-1-yl)ethoxy]aniline
CID 43174279
2-[2-amino-4-(2-methylpropanoyl)phenoxy]-N-methylacetamide
CID 82064320
3-fluoro-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22318837
1-[3-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]-2-methylpropan-1-one
CID 19895390

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-amino-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropan-1-one (CID 82064319) is 1-[3-amino-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-amino-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-amino-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropan-1-one is CC(C)C(=O)c1ccc(OCCN2CCCC2)c(N)c1.
What is the InChIKey of 1-[3-amino-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropan-1-one?
The InChIKey is KHHHKFBYUSOFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12(2)16(19)13-5-6-15(14(17)11-13)20-10-9-18-7-3-4-8-18/h5-6,11-12H,3-4,7-10,17H2,1-2H3.
What are the key properties of 1-[3-amino-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropan-1-one?
1-[3-amino-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropan-1-one has a molecular weight of 276.38 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropan-1-one is sourced from PubChem (CID 82064319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).