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

C16H24N2O3 — CID 107404349

IUPAC2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
SMILESCC1(O)CCCN(C(=O)C(N)Cc2ccc(O)cc2)CC1
InChIInChI=1S/C16H24N2O3/c1-16(21)7-2-9-18(10-8-16)15(20)14(17)11-12-3-5-13(19)6-4-12/h3-6,14,19,21H,2,7-11,17H2,1H3
InChIKeyRJRVZHQKHILOQQ-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.03
Rot. Bonds3

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

2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one (PubChem CID 107404349) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
PubChem CID107404349
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
SMILESCC1(O)CCCN(C(=O)C(N)Cc2ccc(O)cc2)CC1
InChIInChI=1S/C16H24N2O3/c1-16(21)7-2-9-18(10-8-16)15(20)14(17)11-12-3-5-13(19)6-4-12/h3-6,14,19,21H,2,7-11,17H2,1H3
InChIKeyRJRVZHQKHILOQQ-UHFFFAOYSA-N
XLogP1.03
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one
CID 104876695
2-amino-3-(4-hydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 76891872
(2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107222863
(2S)-2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-4-methylpentan-1-one
CID 107404240
(2R)-2-amino-1-(4-ethylazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 104905212
(2S)-2-amino-1-(azetidin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 150668199
2-amino-3-(4-ethylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 116851361
(2R)-2-amino-3-(4-hydroxyphenyl)-1-(4-propylpiperazin-1-yl)propan-1-one
CID 104904641
(2R)-2-amino-3-(4-methylphenyl)-1-piperidin-1-ylpropan-1-one
CID 59968912
(2S)-2-amino-1-(3,5-dimethylpiperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 61148000

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one?
The IUPAC name of 2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one (CID 107404349) is 2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one.
What is the SMILES notation for 2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one?
The canonical SMILES for 2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one is CC1(O)CCCN(C(=O)C(N)Cc2ccc(O)cc2)CC1.
What is the InChIKey of 2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one?
The InChIKey is RJRVZHQKHILOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-16(21)7-2-9-18(10-8-16)15(20)14(17)11-12-3-5-13(19)6-4-12/h3-6,14,19,21H,2,7-11,17H2,1H3.
What are the key properties of 2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one?
2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one has a molecular weight of 292.38 g/mol, XLogP of 1.03, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 107404349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).