2-amino-3-(4-hydroxyphenyl)-1-(2-methylazepan-1-yl)propan-1-one

C16H24N2O2 — CID 77020980

IUPAC2-amino-3-(4-hydroxyphenyl)-1-(2-methylazepan-1-yl)propan-1-one
SMILESCC1CCCCCN1C(=O)C(N)Cc1ccc(O)cc1
InChIInChI=1S/C16H24N2O2/c1-12-5-3-2-4-10-18(12)16(20)15(17)11-13-6-8-14(19)9-7-13/h6-9,12,15,19H,2-5,10-11,17H2,1H3
InChIKeyJCWRDIGRWMGFPD-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.05
Rot. Bonds3

About 2-amino-3-(4-hydroxyphenyl)-1-(2-methylazepan-1-yl)propan-1-one

2-amino-3-(4-hydroxyphenyl)-1-(2-methylazepan-1-yl)propan-1-one (PubChem CID 77020980) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-amino-3-(4-hydroxyphenyl)-1-(2-methylazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name2-amino-3-(4-hydroxyphenyl)-1-(2-methylazepan-1-yl)propan-1-one
PubChem CID77020980
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-amino-3-(4-hydroxyphenyl)-1-(2-methylazepan-1-yl)propan-1-one
SMILESCC1CCCCCN1C(=O)C(N)Cc1ccc(O)cc1
InChIInChI=1S/C16H24N2O2/c1-12-5-3-2-4-10-18(12)16(20)15(17)11-13-6-8-14(19)9-7-13/h6-9,12,15,19H,2-5,10-11,17H2,1H3
InChIKeyJCWRDIGRWMGFPD-UHFFFAOYSA-N
XLogP2.05
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-1-(2,5-dimethylpiperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 104905282
1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 103868722
(2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 102883213
1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102780238
2-amino-3-(4-hydroxyphenyl)-1-[(3R)-3-methylmorpholin-4-yl]propan-1-one
CID 106774255
(2S)-2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 61409766
2-amino-1-(azocan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 76891869
(2S)-2-amino-1-(azocan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 61148035
(2R)-2-amino-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 104905114
(2R)-2-amino-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 102780518
(3S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 81121192
(2R)-2-amino-1-(2,5-dimethylmorpholin-4-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 104904754

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-hydroxyphenyl)-1-(2-methylazepan-1-yl)propan-1-one?
The IUPAC name of 2-amino-3-(4-hydroxyphenyl)-1-(2-methylazepan-1-yl)propan-1-one (CID 77020980) is 2-amino-3-(4-hydroxyphenyl)-1-(2-methylazepan-1-yl)propan-1-one.
What is the SMILES notation for 2-amino-3-(4-hydroxyphenyl)-1-(2-methylazepan-1-yl)propan-1-one?
The canonical SMILES for 2-amino-3-(4-hydroxyphenyl)-1-(2-methylazepan-1-yl)propan-1-one is CC1CCCCCN1C(=O)C(N)Cc1ccc(O)cc1.
What is the InChIKey of 2-amino-3-(4-hydroxyphenyl)-1-(2-methylazepan-1-yl)propan-1-one?
The InChIKey is JCWRDIGRWMGFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12-5-3-2-4-10-18(12)16(20)15(17)11-13-6-8-14(19)9-7-13/h6-9,12,15,19H,2-5,10-11,17H2,1H3.
What are the key properties of 2-amino-3-(4-hydroxyphenyl)-1-(2-methylazepan-1-yl)propan-1-one?
2-amino-3-(4-hydroxyphenyl)-1-(2-methylazepan-1-yl)propan-1-one has a molecular weight of 276.38 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-hydroxyphenyl)-1-(2-methylazepan-1-yl)propan-1-one is sourced from PubChem (CID 77020980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).