2-amino-2-(hydroxymethyl)propane-1,3-diol;N-[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]-2-phenoxyacetamide;3-bromoprop-1-yne;N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenoxyacetamide;2-phenoxyacetyl chloride

C48H61BrClN3O15 — CID 158478315

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;N-[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]-2-phenoxyacetamide;3-bromoprop-1-yne;N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenoxyacetamide;2-phenoxyacetyl chloride
SMILESC#CCBr.C#CCOCC(COCC#C)(COCC#C)NC(=O)COc1ccccc1.NC(CO)(CO)CO.O=C(COc1ccccc1)NC(CO)(CO)CO.O=C(Cl)COc1ccccc1
InChIInChI=1S/C21H23NO5.C12H17NO5.C8H7ClO2.C4H11NO3.C3H3Br/c1-4-12-24-16-21(17-25-13-5-2,18-26-14-6-3)22-20(23)15-27-19-10-8-7-9-11-19;14-7-12(8-15,9-16)13-11(17)6-18-10-4-2-1-3-5-10;9-8(10)6-11-7-4-2-1-3-5-7;5-4(1-6,2-7)3-8;1-2-3-4/h1-3,7-11H,12-18H2,(H,22,23);1-5,14-16H,6-9H2,(H,13,17);1-5H,6H2;6-8H,1-3,5H2;1H,3H2
InChIKeyHHFCULPEQBPOEO-UHFFFAOYSA-N
MW1035.38 g/mol
LogP0.27
Rot. Bonds26

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;N-[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]-2-phenoxyacetamide;3-bromoprop-1-yne;N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenoxyacetamide;2-phenoxyacetyl chloride

2-amino-2-(hydroxymethyl)propane-1,3-diol;N-[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]-2-phenoxyacetamide;3-bromoprop-1-yne;N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenoxyacetamide;2-phenoxyacetyl chloride (PubChem CID 158478315) has the molecular formula C48H61BrClN3O15 and a molecular weight of 1035.38 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;N-[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]-2-phenoxyacetamide;3-bromoprop-1-yne;N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenoxyacetamide;2-phenoxyacetyl chloride.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;N-[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]-2-phenoxyacetamide;3-bromoprop-1-yne;N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenoxyacetamide;2-phenoxyacetyl chloride
PubChem CID158478315
Molecular FormulaC48H61BrClN3O15
Molecular Weight1035.38 g/mol
Exact Mass1033.30
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;N-[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]-2-phenoxyacetamide;3-bromoprop-1-yne;N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenoxyacetamide;2-phenoxyacetyl chloride
SMILESC#CCBr.C#CCOCC(COCC#C)(COCC#C)NC(=O)COc1ccccc1.NC(CO)(CO)CO.O=C(COc1ccccc1)NC(CO)(CO)CO.O=C(Cl)COc1ccccc1
InChIInChI=1S/C21H23NO5.C12H17NO5.C8H7ClO2.C4H11NO3.C3H3Br/c1-4-12-24-16-21(17-25-13-5-2,18-26-14-6-3)22-20(23)15-27-19-10-8-7-9-11-19;14-7-12(8-15,9-16)13-11(17)6-18-10-4-2-1-3-5-10;9-8(10)6-11-7-4-2-1-3-5-7;5-4(1-6,2-7)3-8;1-2-3-4/h1-3,7-11H,12-18H2,(H,22,23);1-5,14-16H,6-9H2,(H,13,17);1-5H,6H2;6-8H,1-3,5H2;1H,3H2
InChIKeyHHFCULPEQBPOEO-UHFFFAOYSA-N
XLogP0.27
TPSA278.05 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.38
LogP ≤ 50.27
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenoxyacetamide
CID 58879695
2-aminobenzoic acid;2-[(2-phenoxyacetyl)amino]benzoic acid;2-phenoxyacetyl chloride
CID 158801419
N-(hydroxymethyl)-2-phenoxyacetamide
CID 12769641
N'-chloro-2-phenoxyacetohydrazide
CID 174818653
1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;2-bromoacetamide
CID 87099156
N-(2,3-dihydroxy-2-methylpropyl)-2-phenoxyacetamide
CID 66169825
2,2,3-trimethyl-3-[(2-phenoxyacetyl)amino]butanoic acid
CID 65261292
N-hex-5-ynyl-2-phenoxyacetamide
CID 103758132
ethane;prop-2-ynoxybenzene
CID 144946264
N-(6-bromohexyl)-2-phenoxyacetamide
CID 114008509
4-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzoic acid
CID 24710947
N-(4-bromobutan-2-yl)-2-phenoxyacetamide
CID 83180352

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;N-[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]-2-phenoxyacetamide;3-bromoprop-1-yne;N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenoxyacetamide;2-phenoxyacetyl chloride?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;N-[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]-2-phenoxyacetamide;3-bromoprop-1-yne;N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenoxyacetamide;2-phenoxyacetyl chloride (CID 158478315) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;N-[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]-2-phenoxyacetamide;3-bromoprop-1-yne;N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenoxyacetamide;2-phenoxyacetyl chloride.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;N-[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]-2-phenoxyacetamide;3-bromoprop-1-yne;N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenoxyacetamide;2-phenoxyacetyl chloride?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;N-[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]-2-phenoxyacetamide;3-bromoprop-1-yne;N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenoxyacetamide;2-phenoxyacetyl chloride is C#CCBr.C#CCOCC(COCC#C)(COCC#C)NC(=O)COc1ccccc1.NC(CO)(CO)CO.O=C(COc1ccccc1)NC(CO)(CO)CO.O=C(Cl)COc1ccccc1.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;N-[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]-2-phenoxyacetamide;3-bromoprop-1-yne;N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenoxyacetamide;2-phenoxyacetyl chloride?
The InChIKey is HHFCULPEQBPOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5.C12H17NO5.C8H7ClO2.C4H11NO3.C3H3Br/c1-4-12-24-16-21(17-25-13-5-2,18-26-14-6-3)22-20(23)15-27-19-10-8-7-9-11-19;14-7-12(8-15,9-16)13-11(17)6-18-10-4-2-1-3-5-10;9-8(10)6-11-7-4-2-1-3-5-7;5-4(1-6,2-7)3-8;1-2-3-4/h1-3,7-11H,12-18H2,(H,22,23);1-5,14-16H,6-9H2,(H,13,17);1-5H,6H2;6-8H,1-3,5H2;1H,3H2.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;N-[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]-2-phenoxyacetamide;3-bromoprop-1-yne;N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenoxyacetamide;2-phenoxyacetyl chloride?
2-amino-2-(hydroxymethyl)propane-1,3-diol;N-[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]-2-phenoxyacetamide;3-bromoprop-1-yne;N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenoxyacetamide;2-phenoxyacetyl chloride has a molecular weight of 1035.38 g/mol, XLogP of 0.27, 26 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;N-[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]-2-phenoxyacetamide;3-bromoprop-1-yne;N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenoxyacetamide;2-phenoxyacetyl chloride is sourced from PubChem (CID 158478315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).