(2S)-3-(4-phenylmethoxyanilino)propane-1,2-diol

C16H19NO3 — CID 13273040

IUPAC(2S)-3-(4-phenylmethoxyanilino)propane-1,2-diol
SMILESOC[C@@H](O)CNc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C16H19NO3/c18-11-15(19)10-17-14-6-8-16(9-7-14)20-12-13-4-2-1-3-5-13/h1-9,15,17-19H,10-12H2/t15-/m0/s1
InChIKeyPTVDPONOUBBLRI-HNNXBMFYSA-N
MW273.33 g/mol
LogP2.03
Rot. Bonds7

About (2S)-3-(4-phenylmethoxyanilino)propane-1,2-diol

(2S)-3-(4-phenylmethoxyanilino)propane-1,2-diol (PubChem CID 13273040) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2S)-3-(4-phenylmethoxyanilino)propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-(4-phenylmethoxyanilino)propane-1,2-diol
PubChem CID13273040
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(2S)-3-(4-phenylmethoxyanilino)propane-1,2-diol
SMILESOC[C@@H](O)CNc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C16H19NO3/c18-11-15(19)10-17-14-6-8-16(9-7-14)20-12-13-4-2-1-3-5-13/h1-9,15,17-19H,10-12H2/t15-/m0/s1
InChIKeyPTVDPONOUBBLRI-HNNXBMFYSA-N
XLogP2.03
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(4-methylphenyl)methoxy]anilino]propane-1,2-diol
CID 168595338
N-(2-methylpropyl)-4-phenylmethoxyaniline
CID 57172587
3-(4-phenylmethoxyphenyl)propane-1,2-diol
CID 19868595
benzyl N-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]carbamate
CID 168597249
1,3-bis(4-phenylmethoxyphenoxy)propan-2-ol
CID 3030941
2,3-dihydroxypropyl 4-phenylmethoxybenzoate
CID 71423626
(1R)-1-(4-phenylmethoxyphenyl)ethane-1,2-diol
CID 71416199
3-(4-naphthalen-2-yloxyanilino)propane-1,2-diol
CID 168595473
3-(4-nonoxyanilino)propane-1,2-diol
CID 168593717
3-[4-(1-phenylethenyl)anilino]propane-1,2-diol
CID 168594472
2-(4-phenylmethoxyanilino)propanoic acid
CID 22078170
4-[4-(2,3-dihydroxypropylamino)phenoxy]benzoic acid
CID 168594183

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-phenylmethoxyanilino)propane-1,2-diol?
The IUPAC name of (2S)-3-(4-phenylmethoxyanilino)propane-1,2-diol (CID 13273040) is (2S)-3-(4-phenylmethoxyanilino)propane-1,2-diol.
What is the SMILES notation for (2S)-3-(4-phenylmethoxyanilino)propane-1,2-diol?
The canonical SMILES for (2S)-3-(4-phenylmethoxyanilino)propane-1,2-diol is OC[C@@H](O)CNc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (2S)-3-(4-phenylmethoxyanilino)propane-1,2-diol?
The InChIKey is PTVDPONOUBBLRI-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19NO3/c18-11-15(19)10-17-14-6-8-16(9-7-14)20-12-13-4-2-1-3-5-13/h1-9,15,17-19H,10-12H2/t15-/m0/s1.
What are the key properties of (2S)-3-(4-phenylmethoxyanilino)propane-1,2-diol?
(2S)-3-(4-phenylmethoxyanilino)propane-1,2-diol has a molecular weight of 273.33 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-phenylmethoxyanilino)propane-1,2-diol is sourced from PubChem (CID 13273040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).