3-[4-[(4-methylphenyl)methoxy]anilino]propane-1,2-diol

C17H21NO3 — CID 168595338

IUPAC3-[4-[(4-methylphenyl)methoxy]anilino]propane-1,2-diol
SMILESCc1ccc(COc2ccc(NCC(O)CO)cc2)cc1
InChIInChI=1S/C17H21NO3/c1-13-2-4-14(5-3-13)12-21-17-8-6-15(7-9-17)18-10-16(20)11-19/h2-9,16,18-20H,10-12H2,1H3
InChIKeyLVVNUIVMCRTQPP-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.34
Rot. Bonds7

About 3-[4-[(4-methylphenyl)methoxy]anilino]propane-1,2-diol

3-[4-[(4-methylphenyl)methoxy]anilino]propane-1,2-diol (PubChem CID 168595338) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[4-[(4-methylphenyl)methoxy]anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[(4-methylphenyl)methoxy]anilino]propane-1,2-diol
PubChem CID168595338
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-[4-[(4-methylphenyl)methoxy]anilino]propane-1,2-diol
SMILESCc1ccc(COc2ccc(NCC(O)CO)cc2)cc1
InChIInChI=1S/C17H21NO3/c1-13-2-4-14(5-3-13)12-21-17-8-6-15(7-9-17)18-10-16(20)11-19/h2-9,16,18-20H,10-12H2,1H3
InChIKeyLVVNUIVMCRTQPP-UHFFFAOYSA-N
XLogP2.34
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.34
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

(2S)-3-(4-phenylmethoxyanilino)propane-1,2-diol
CID 13273040
1-methyl-4-[[4-[(4-methylphenoxy)methyl]phenoxy]methyl]benzene
CID 59641480
3-(4-nonoxyanilino)propane-1,2-diol
CID 168593717
4-[(4-methylphenyl)methoxy]-N-propan-2-ylaniline
CID 155469533
1-(3,5-dimethylanilino)-3-(4-methylphenoxy)propan-2-ol
CID 60720370
3-(4-butan-2-yloxyanilino)propane-1,2-diol
CID 168593444
N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126117506
(2R)-1-methoxy-3-(4-methylanilino)propan-2-ol
CID 1078645
N-(2-methylpropyl)-4-phenylmethoxyaniline
CID 57172587
(2S)-1-(4-ethoxyanilino)-3-[(2R)-3-(4-ethoxyanilino)-2-hydroxypropyl]sulfanylpropan-2-ol
CID 7230989
1,3-dimethyl-1-[4-[(4-methylphenyl)methoxy]anilino]urea
CID 11011996
1-(4-bromoanilino)-3-(4-methylphenyl)propan-2-ol
CID 53486765

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methylphenyl)methoxy]anilino]propane-1,2-diol?
The IUPAC name of 3-[4-[(4-methylphenyl)methoxy]anilino]propane-1,2-diol (CID 168595338) is 3-[4-[(4-methylphenyl)methoxy]anilino]propane-1,2-diol.
What is the SMILES notation for 3-[4-[(4-methylphenyl)methoxy]anilino]propane-1,2-diol?
The canonical SMILES for 3-[4-[(4-methylphenyl)methoxy]anilino]propane-1,2-diol is Cc1ccc(COc2ccc(NCC(O)CO)cc2)cc1.
What is the InChIKey of 3-[4-[(4-methylphenyl)methoxy]anilino]propane-1,2-diol?
The InChIKey is LVVNUIVMCRTQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-13-2-4-14(5-3-13)12-21-17-8-6-15(7-9-17)18-10-16(20)11-19/h2-9,16,18-20H,10-12H2,1H3.
What are the key properties of 3-[4-[(4-methylphenyl)methoxy]anilino]propane-1,2-diol?
3-[4-[(4-methylphenyl)methoxy]anilino]propane-1,2-diol has a molecular weight of 287.36 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methylphenyl)methoxy]anilino]propane-1,2-diol is sourced from PubChem (CID 168595338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).