2-[[2-(hydroxymethyl)phenyl]methylamino]propane-1,2-diol;hydrochloride

C11H18ClNO3 — CID 153332823

IUPAC2-[[2-(hydroxymethyl)phenyl]methylamino]propane-1,2-diol;hydrochloride
SMILESCC(O)(CO)NCc1ccccc1CO.Cl
InChIInChI=1S/C11H17NO3.ClH/c1-11(15,8-14)12-6-9-4-2-3-5-10(9)7-13;/h2-5,12-15H,6-8H2,1H3;1H
InChIKeyKCYFSKWLVZGUCV-UHFFFAOYSA-N
MW247.72 g/mol
LogP0.39
Rot. Bonds5

About 2-[[2-(hydroxymethyl)phenyl]methylamino]propane-1,2-diol;hydrochloride

2-[[2-(hydroxymethyl)phenyl]methylamino]propane-1,2-diol;hydrochloride (PubChem CID 153332823) has the molecular formula C11H18ClNO3 and a molecular weight of 247.72 g/mol. Its IUPAC name is 2-[[2-(hydroxymethyl)phenyl]methylamino]propane-1,2-diol;hydrochloride.

Molecular Properties

Compound Name2-[[2-(hydroxymethyl)phenyl]methylamino]propane-1,2-diol;hydrochloride
PubChem CID153332823
Molecular FormulaC11H18ClNO3
Molecular Weight247.72 g/mol
Exact Mass247.10
IUPAC Name2-[[2-(hydroxymethyl)phenyl]methylamino]propane-1,2-diol;hydrochloride
SMILESCC(O)(CO)NCc1ccccc1CO.Cl
InChIInChI=1S/C11H17NO3.ClH/c1-11(15,8-14)12-6-9-4-2-3-5-10(9)7-13;/h2-5,12-15H,6-8H2,1H3;1H
InChIKeyKCYFSKWLVZGUCV-UHFFFAOYSA-N
XLogP0.39
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(2-ethylphenyl)methylamino]-2-methylpropan-1-ol
CID 62391565
[2-(hydroxymethyl)phenyl]methanol;methane
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CID 106185668
2-[(2-ethylphenyl)methylamino]-2-phenylpropan-1-ol
CID 105057863
N-[2-(hydroxymethyl)phenyl]acetamide;hydrochloride
CID 142950008
2-amino-2-[2-(hydroxymethyl)phenyl]propan-1-ol
CID 55293123
2-[(3-methylpentan-3-ylamino)methyl]phenol
CID 115630759
[2-[[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]methyl]phenyl]methanol
CID 47626527
4-acetyl-N-[[2-(hydroxymethyl)phenyl]methyl]benzamide
CID 111115313
N-[2-[(tert-butylamino)methyl]phenyl]acetamide
CID 66385215
[2-[(cyclopentylamino)methyl]phenyl]methanol;hydrochloride
CID 115592493
ethane;N-[2-(hydroxymethyl)phenyl]acetamide
CID 91162619

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(hydroxymethyl)phenyl]methylamino]propane-1,2-diol;hydrochloride?
The IUPAC name of 2-[[2-(hydroxymethyl)phenyl]methylamino]propane-1,2-diol;hydrochloride (CID 153332823) is 2-[[2-(hydroxymethyl)phenyl]methylamino]propane-1,2-diol;hydrochloride.
What is the SMILES notation for 2-[[2-(hydroxymethyl)phenyl]methylamino]propane-1,2-diol;hydrochloride?
The canonical SMILES for 2-[[2-(hydroxymethyl)phenyl]methylamino]propane-1,2-diol;hydrochloride is CC(O)(CO)NCc1ccccc1CO.Cl.
What is the InChIKey of 2-[[2-(hydroxymethyl)phenyl]methylamino]propane-1,2-diol;hydrochloride?
The InChIKey is KCYFSKWLVZGUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3.ClH/c1-11(15,8-14)12-6-9-4-2-3-5-10(9)7-13;/h2-5,12-15H,6-8H2,1H3;1H.
What are the key properties of 2-[[2-(hydroxymethyl)phenyl]methylamino]propane-1,2-diol;hydrochloride?
2-[[2-(hydroxymethyl)phenyl]methylamino]propane-1,2-diol;hydrochloride has a molecular weight of 247.72 g/mol, XLogP of 0.39, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(hydroxymethyl)phenyl]methylamino]propane-1,2-diol;hydrochloride is sourced from PubChem (CID 153332823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).