(3R)-1-(2-aminophenyl)-5-methyl-3-(2-phenylethynyl)hexan-1-one

C21H23NO — CID 141145609

IUPAC(3R)-1-(2-aminophenyl)-5-methyl-3-(2-phenylethynyl)hexan-1-one
SMILESCC(C)C[C@@H](C#Cc1ccccc1)CC(=O)c1ccccc1N
InChIInChI=1S/C21H23NO/c1-16(2)14-18(13-12-17-8-4-3-5-9-17)15-21(23)19-10-6-7-11-20(19)22/h3-11,16,18H,14-15,22H2,1-2H3/t18-/m1/s1
InChIKeyRLQCSMSMDXMZRD-GOSISDBHSA-N
MW305.42 g/mol
LogP4.56
Rot. Bonds5

About (3R)-1-(2-aminophenyl)-5-methyl-3-(2-phenylethynyl)hexan-1-one

(3R)-1-(2-aminophenyl)-5-methyl-3-(2-phenylethynyl)hexan-1-one (PubChem CID 141145609) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is (3R)-1-(2-aminophenyl)-5-methyl-3-(2-phenylethynyl)hexan-1-one.

Molecular Properties

Compound Name(3R)-1-(2-aminophenyl)-5-methyl-3-(2-phenylethynyl)hexan-1-one
PubChem CID141145609
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name(3R)-1-(2-aminophenyl)-5-methyl-3-(2-phenylethynyl)hexan-1-one
SMILESCC(C)C[C@@H](C#Cc1ccccc1)CC(=O)c1ccccc1N
InChIInChI=1S/C21H23NO/c1-16(2)14-18(13-12-17-8-4-3-5-9-17)15-21(23)19-10-6-7-11-20(19)22/h3-11,16,18H,14-15,22H2,1-2H3/t18-/m1/s1
InChIKeyRLQCSMSMDXMZRD-GOSISDBHSA-N
XLogP4.56
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(2-aminophenyl)-3-(4-methoxyphenyl)-5-phenylpent-4-yn-1-one
CID 141145619
4-(2-aminophenyl)-2-(methylamino)-4-oxobutanoic acid
CID 130357697
4-methylpentan-2-yl 2-aminobenzoate
CID 61278616
(4S)-4-methyl-6-phenylhex-5-yn-2-one
CID 138979864
2-aminobenzoic acid;3-aminobutanamide
CID 175052233
(2S)-4-(2-aminophenyl)-2-(bromoamino)-4-oxobutanoic acid
CID 91602941
3-amino-5-phenylpent-4-ynoic acid
CID 22602696
2-aminobenzoic acid;N,N-diethylethanamine
CID 69228024
(2R)-4-(2-aminophenyl)-2-azaniumyl-4-oxobutanoate
CID 6971244
hydrazine;methyl 4-(2-aminophenyl)-2-[[[4-(2-aminophenyl)-2-methoxycarbonyl-4-oxobutyl]disulfanyl]methyl]-4-oxobutanoate
CID 160688138
3-amino-2-(4-methylpentan-2-yloxy)benzoic acid
CID 112579635
4-methyl-2-(3-phenylprop-2-ynoylamino)pentanoic acid
CID 24694027

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-aminophenyl)-5-methyl-3-(2-phenylethynyl)hexan-1-one?
The IUPAC name of (3R)-1-(2-aminophenyl)-5-methyl-3-(2-phenylethynyl)hexan-1-one (CID 141145609) is (3R)-1-(2-aminophenyl)-5-methyl-3-(2-phenylethynyl)hexan-1-one.
What is the SMILES notation for (3R)-1-(2-aminophenyl)-5-methyl-3-(2-phenylethynyl)hexan-1-one?
The canonical SMILES for (3R)-1-(2-aminophenyl)-5-methyl-3-(2-phenylethynyl)hexan-1-one is CC(C)C[C@@H](C#Cc1ccccc1)CC(=O)c1ccccc1N.
What is the InChIKey of (3R)-1-(2-aminophenyl)-5-methyl-3-(2-phenylethynyl)hexan-1-one?
The InChIKey is RLQCSMSMDXMZRD-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23NO/c1-16(2)14-18(13-12-17-8-4-3-5-9-17)15-21(23)19-10-6-7-11-20(19)22/h3-11,16,18H,14-15,22H2,1-2H3/t18-/m1/s1.
What are the key properties of (3R)-1-(2-aminophenyl)-5-methyl-3-(2-phenylethynyl)hexan-1-one?
(3R)-1-(2-aminophenyl)-5-methyl-3-(2-phenylethynyl)hexan-1-one has a molecular weight of 305.42 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-aminophenyl)-5-methyl-3-(2-phenylethynyl)hexan-1-one is sourced from PubChem (CID 141145609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).