butyl-[(1R)-3-(butylamino)-1-(2-hydroxyphenyl)-3-oxopropyl]azanium

C17H29N2O2+ — CID 2053241

IUPACbutyl-[(1R)-3-(butylamino)-1-(2-hydroxyphenyl)-3-oxopropyl]azanium
SMILESCCCCNC(=O)C[C@@H]([NH2+]CCCC)c1ccccc1O
InChIInChI=1S/C17H28N2O2/c1-3-5-11-18-15(13-17(21)19-12-6-4-2)14-9-7-8-10-16(14)20/h7-10,15,18,20H,3-6,11-13H2,1-2H3,(H,19,21)/p+1/t15-/m1/s1
InChIKeyFXQQKAFPVQNKFG-OAHLLOKOSA-O
MW293.43 g/mol
LogP2.10
Rot. Bonds10

About butyl-[(1R)-3-(butylamino)-1-(2-hydroxyphenyl)-3-oxopropyl]azanium

butyl-[(1R)-3-(butylamino)-1-(2-hydroxyphenyl)-3-oxopropyl]azanium (PubChem CID 2053241) has the molecular formula C17H29N2O2+ and a molecular weight of 293.43 g/mol. Its IUPAC name is butyl-[(1R)-3-(butylamino)-1-(2-hydroxyphenyl)-3-oxopropyl]azanium.

Molecular Properties

Compound Namebutyl-[(1R)-3-(butylamino)-1-(2-hydroxyphenyl)-3-oxopropyl]azanium
PubChem CID2053241
Molecular FormulaC17H29N2O2+
Molecular Weight293.43 g/mol
Exact Mass293.22
IUPAC Namebutyl-[(1R)-3-(butylamino)-1-(2-hydroxyphenyl)-3-oxopropyl]azanium
SMILESCCCCNC(=O)C[C@@H]([NH2+]CCCC)c1ccccc1O
InChIInChI=1S/C17H28N2O2/c1-3-5-11-18-15(13-17(21)19-12-6-4-2)14-9-7-8-10-16(14)20/h7-10,15,18,20H,3-6,11-13H2,1-2H3,(H,19,21)/p+1/t15-/m1/s1
InChIKeyFXQQKAFPVQNKFG-OAHLLOKOSA-O
XLogP2.10
TPSA65.94 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl-[(1R)-3-(butylamino)-1-(2-hydroxyphenyl)-3-oxopropyl]azanium?
The IUPAC name of butyl-[(1R)-3-(butylamino)-1-(2-hydroxyphenyl)-3-oxopropyl]azanium (CID 2053241) is butyl-[(1R)-3-(butylamino)-1-(2-hydroxyphenyl)-3-oxopropyl]azanium.
What is the SMILES notation for butyl-[(1R)-3-(butylamino)-1-(2-hydroxyphenyl)-3-oxopropyl]azanium?
The canonical SMILES for butyl-[(1R)-3-(butylamino)-1-(2-hydroxyphenyl)-3-oxopropyl]azanium is CCCCNC(=O)C[C@@H]([NH2+]CCCC)c1ccccc1O.
What is the InChIKey of butyl-[(1R)-3-(butylamino)-1-(2-hydroxyphenyl)-3-oxopropyl]azanium?
The InChIKey is FXQQKAFPVQNKFG-OAHLLOKOSA-O. The full InChI is InChI=1S/C17H28N2O2/c1-3-5-11-18-15(13-17(21)19-12-6-4-2)14-9-7-8-10-16(14)20/h7-10,15,18,20H,3-6,11-13H2,1-2H3,(H,19,21)/p+1/t15-/m1/s1.
What are the key properties of butyl-[(1R)-3-(butylamino)-1-(2-hydroxyphenyl)-3-oxopropyl]azanium?
butyl-[(1R)-3-(butylamino)-1-(2-hydroxyphenyl)-3-oxopropyl]azanium has a molecular weight of 293.43 g/mol, XLogP of 2.10, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[(1R)-3-(butylamino)-1-(2-hydroxyphenyl)-3-oxopropyl]azanium is sourced from PubChem (CID 2053241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).