2-(hydroxymethyl)-2-[(4-methoxynaphthalen-1-yl)methylamino]propane-1,3-diol

C16H21NO4 — CID 107850406

IUPAC2-(hydroxymethyl)-2-[(4-methoxynaphthalen-1-yl)methylamino]propane-1,3-diol
SMILESCOc1ccc(CNC(CO)(CO)CO)c2ccccc12
InChIInChI=1S/C16H21NO4/c1-21-15-7-6-12(13-4-2-3-5-14(13)15)8-17-16(9-18,10-19)11-20/h2-7,17-20H,8-11H2,1H3
InChIKeyLKRDWGXQQYTICN-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.65
Rot. Bonds7

About 2-(hydroxymethyl)-2-[(4-methoxynaphthalen-1-yl)methylamino]propane-1,3-diol

2-(hydroxymethyl)-2-[(4-methoxynaphthalen-1-yl)methylamino]propane-1,3-diol (PubChem CID 107850406) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[(4-methoxynaphthalen-1-yl)methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[(4-methoxynaphthalen-1-yl)methylamino]propane-1,3-diol
PubChem CID107850406
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-(hydroxymethyl)-2-[(4-methoxynaphthalen-1-yl)methylamino]propane-1,3-diol
SMILESCOc1ccc(CNC(CO)(CO)CO)c2ccccc12
InChIInChI=1S/C16H21NO4/c1-21-15-7-6-12(13-4-2-3-5-14(13)15)8-17-16(9-18,10-19)11-20/h2-7,17-20H,8-11H2,1H3
InChIKeyLKRDWGXQQYTICN-UHFFFAOYSA-N
XLogP0.65
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-(hydroxymethyl)-2-[(4-methoxynaphthalen-1-yl)methylamino]propane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methoxynaphthalen-1-yl)propan-2-one
CID 70461266
N-[(4-methoxynaphthalen-1-yl)methyl]-3,3-dimethylbutan-2-amine
CID 104827856
N-[2-[(4-methoxynaphthalen-1-yl)methylamino]ethyl]acetamide
CID 78974984
1-methoxy-4-(methoxymethyl)naphthalene
CID 12777030
3-[(4-methoxynaphthalen-1-yl)methylamino]propanenitrile
CID 78974976
(2S)-1-methoxy-N-[(4-methoxynaphthalen-1-yl)methyl]propan-2-amine
CID 792105
3-[(4-methoxynaphthalen-1-yl)methylamino]-N-methylpropanamide
CID 78998463
N-[(4-methoxynaphthalen-1-yl)methyl]-3-methylcyclobutan-1-amine
CID 115671454
2-(4-methoxynaphthalen-1-yl)ethanamine
CID 1251790
1-[4-[(4-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]ethanone
CID 135293907
(E)-3-[2-[(4-methoxynaphthalen-1-yl)methylamino]-6-methylphenyl]-2-methylprop-2-enoic acid
CID 143249662
4-[(4-methoxynaphthalen-1-yl)methylamino]cyclohexane-1-carboxylic acid
CID 120509661

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-[(4-methoxynaphthalen-1-yl)methylamino]propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-[(4-methoxynaphthalen-1-yl)methylamino]propane-1,3-diol (CID 107850406) is 2-(hydroxymethyl)-2-[(4-methoxynaphthalen-1-yl)methylamino]propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[(4-methoxynaphthalen-1-yl)methylamino]propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[(4-methoxynaphthalen-1-yl)methylamino]propane-1,3-diol is COc1ccc(CNC(CO)(CO)CO)c2ccccc12.
What is the InChIKey of 2-(hydroxymethyl)-2-[(4-methoxynaphthalen-1-yl)methylamino]propane-1,3-diol?
The InChIKey is LKRDWGXQQYTICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-21-15-7-6-12(13-4-2-3-5-14(13)15)8-17-16(9-18,10-19)11-20/h2-7,17-20H,8-11H2,1H3.
What are the key properties of 2-(hydroxymethyl)-2-[(4-methoxynaphthalen-1-yl)methylamino]propane-1,3-diol?
2-(hydroxymethyl)-2-[(4-methoxynaphthalen-1-yl)methylamino]propane-1,3-diol has a molecular weight of 291.35 g/mol, XLogP of 0.65, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-[(4-methoxynaphthalen-1-yl)methylamino]propane-1,3-diol is sourced from PubChem (CID 107850406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).