2-[(4-propoxyphenyl)methylamino]propane-1,3-diol

C13H21NO3 — CID 65312708

IUPAC2-[(4-propoxyphenyl)methylamino]propane-1,3-diol
SMILESCCCOc1ccc(CNC(CO)CO)cc1
InChIInChI=1S/C13H21NO3/c1-2-7-17-13-5-3-11(4-6-13)8-14-12(9-15)10-16/h3-6,12,14-16H,2,7-10H2,1H3
InChIKeyCYRJJPPSVDQHAF-UHFFFAOYSA-N
MW239.31 g/mol
LogP0.92
Rot. Bonds8

About 2-[(4-propoxyphenyl)methylamino]propane-1,3-diol

2-[(4-propoxyphenyl)methylamino]propane-1,3-diol (PubChem CID 65312708) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-[(4-propoxyphenyl)methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-[(4-propoxyphenyl)methylamino]propane-1,3-diol
PubChem CID65312708
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-[(4-propoxyphenyl)methylamino]propane-1,3-diol
SMILESCCCOc1ccc(CNC(CO)CO)cc1
InChIInChI=1S/C13H21NO3/c1-2-7-17-13-5-3-11(4-6-13)8-14-12(9-15)10-16/h3-6,12,14-16H,2,7-10H2,1H3
InChIKeyCYRJJPPSVDQHAF-UHFFFAOYSA-N
XLogP0.92
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-propoxyphenyl)methylamino]propan-1-ol
CID 43499524
(2S)-N-[(4-propoxyphenyl)methyl]butan-2-amine
CID 28610490
(2R)-N-[(4-propoxyphenyl)methyl]butan-2-amine
CID 28610492
(2S)-3-[4-(2-ethoxyethoxy)phenyl]-2-[(4-methoxyphenyl)methylamino]propan-1-ol
CID 171057812
N,N-dimethyl-2-[(4-propoxyphenyl)methylamino]propanamide
CID 43573853
(4-propoxyphenyl)methylhydrazine
CID 53401453
4-methoxy-N-[(4-propoxyphenyl)methyl]butan-2-amine
CID 62733175
N-[(4-propoxyphenyl)methyl]pent-1-yn-3-amine
CID 106225407
N-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine
CID 97301836
4-methyl-2-[(3-propoxyphenyl)methylamino]pentan-1-ol
CID 61247010
2-[(4-butoxyphenyl)methylamino]-2-phenylethanol
CID 119134482
(1R)-1-(4-methylphenyl)-N-[(4-propoxyphenyl)methyl]ethanamine
CID 81347006

Frequently Asked Questions

What is the IUPAC name of 2-[(4-propoxyphenyl)methylamino]propane-1,3-diol?
The IUPAC name of 2-[(4-propoxyphenyl)methylamino]propane-1,3-diol (CID 65312708) is 2-[(4-propoxyphenyl)methylamino]propane-1,3-diol.
What is the SMILES notation for 2-[(4-propoxyphenyl)methylamino]propane-1,3-diol?
The canonical SMILES for 2-[(4-propoxyphenyl)methylamino]propane-1,3-diol is CCCOc1ccc(CNC(CO)CO)cc1.
What is the InChIKey of 2-[(4-propoxyphenyl)methylamino]propane-1,3-diol?
The InChIKey is CYRJJPPSVDQHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-2-7-17-13-5-3-11(4-6-13)8-14-12(9-15)10-16/h3-6,12,14-16H,2,7-10H2,1H3.
What are the key properties of 2-[(4-propoxyphenyl)methylamino]propane-1,3-diol?
2-[(4-propoxyphenyl)methylamino]propane-1,3-diol has a molecular weight of 239.31 g/mol, XLogP of 0.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propoxyphenyl)methylamino]propane-1,3-diol is sourced from PubChem (CID 65312708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).