2-[[2-(chloroamino)-3-phenylpropoxy]methyl]benzoic acid

C17H18ClNO3 — CID 88900174

IUPAC2-[[2-(chloroamino)-3-phenylpropoxy]methyl]benzoic acid
SMILESO=C(O)c1ccccc1COCC(Cc1ccccc1)NCl
InChIInChI=1S/C17H18ClNO3/c18-19-15(10-13-6-2-1-3-7-13)12-22-11-14-8-4-5-9-16(14)17(20)21/h1-9,15,19H,10-12H2,(H,20,21)
InChIKeyJFZHQROTJMGAPT-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.26
Rot. Bonds8

About 2-[[2-(chloroamino)-3-phenylpropoxy]methyl]benzoic acid

2-[[2-(chloroamino)-3-phenylpropoxy]methyl]benzoic acid (PubChem CID 88900174) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is 2-[[2-(chloroamino)-3-phenylpropoxy]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-(chloroamino)-3-phenylpropoxy]methyl]benzoic acid
PubChem CID88900174
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Name2-[[2-(chloroamino)-3-phenylpropoxy]methyl]benzoic acid
SMILESO=C(O)c1ccccc1COCC(Cc1ccccc1)NCl
InChIInChI=1S/C17H18ClNO3/c18-19-15(10-13-6-2-1-3-7-13)12-22-11-14-8-4-5-9-16(14)17(20)21/h1-9,15,19H,10-12H2,(H,20,21)
InChIKeyJFZHQROTJMGAPT-UHFFFAOYSA-N
XLogP3.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2-amino-3-phenylpropoxy)methyl]benzoate
CID 138110870
2-[[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]oxymethyl]benzoic acid
CID 88708876
methoxymethylbenzene;2-(methoxymethyl)benzoic acid
CID 175486457
2-(dihydroxyphosphanyloxymethyl)benzoic acid
CID 145267379
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
2-fluoro-3-(phenylmethoxymethyl)benzoic acid
CID 107119649
tert-butyl N-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]amino]carbamate
CID 174718495
2-[(4-benzylphenyl)methyl]benzoic acid
CID 150682144
(1-chloro-3-phenylmethoxypropan-2-yl)urea
CID 86055606
2-(2-azidoethoxymethyl)benzoic acid
CID 170346196
[(2S)-2-(methylamino)-3-phenylpropyl] carbamate
CID 118340486
2-(benzamidooxymethyl)benzoic acid
CID 87883504

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(chloroamino)-3-phenylpropoxy]methyl]benzoic acid?
The IUPAC name of 2-[[2-(chloroamino)-3-phenylpropoxy]methyl]benzoic acid (CID 88900174) is 2-[[2-(chloroamino)-3-phenylpropoxy]methyl]benzoic acid.
What is the SMILES notation for 2-[[2-(chloroamino)-3-phenylpropoxy]methyl]benzoic acid?
The canonical SMILES for 2-[[2-(chloroamino)-3-phenylpropoxy]methyl]benzoic acid is O=C(O)c1ccccc1COCC(Cc1ccccc1)NCl.
What is the InChIKey of 2-[[2-(chloroamino)-3-phenylpropoxy]methyl]benzoic acid?
The InChIKey is JFZHQROTJMGAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3/c18-19-15(10-13-6-2-1-3-7-13)12-22-11-14-8-4-5-9-16(14)17(20)21/h1-9,15,19H,10-12H2,(H,20,21).
What are the key properties of 2-[[2-(chloroamino)-3-phenylpropoxy]methyl]benzoic acid?
2-[[2-(chloroamino)-3-phenylpropoxy]methyl]benzoic acid has a molecular weight of 319.79 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(chloroamino)-3-phenylpropoxy]methyl]benzoic acid is sourced from PubChem (CID 88900174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).