2-amino-2-[2-(6-pentoxynaphthalen-2-yl)ethyl]propane-1,3-diol

C20H29NO3 — CID 58709703

IUPAC2-amino-2-[2-(6-pentoxynaphthalen-2-yl)ethyl]propane-1,3-diol
SMILESCCCCCOc1ccc2cc(CCC(N)(CO)CO)ccc2c1
InChIInChI=1S/C20H29NO3/c1-2-3-4-11-24-19-8-7-17-12-16(5-6-18(17)13-19)9-10-20(21,14-22)15-23/h5-8,12-13,22-23H,2-4,9-11,14-15,21H2,1H3
InChIKeyXIKHAJDAKWVODA-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.02
Rot. Bonds10

About 2-amino-2-[2-(6-pentoxynaphthalen-2-yl)ethyl]propane-1,3-diol

2-amino-2-[2-(6-pentoxynaphthalen-2-yl)ethyl]propane-1,3-diol (PubChem CID 58709703) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-amino-2-[2-(6-pentoxynaphthalen-2-yl)ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-(6-pentoxynaphthalen-2-yl)ethyl]propane-1,3-diol
PubChem CID58709703
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name2-amino-2-[2-(6-pentoxynaphthalen-2-yl)ethyl]propane-1,3-diol
SMILESCCCCCOc1ccc2cc(CCC(N)(CO)CO)ccc2c1
InChIInChI=1S/C20H29NO3/c1-2-3-4-11-24-19-8-7-17-12-16(5-6-18(17)13-19)9-10-20(21,14-22)15-23/h5-8,12-13,22-23H,2-4,9-11,14-15,21H2,1H3
InChIKeyXIKHAJDAKWVODA-UHFFFAOYSA-N
XLogP3.02
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol
CID 11483309
2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol
CID 11223128
2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 46205130
4-[2-(6-pentoxynaphthalen-2-yl)ethyl]benzoic acid
CID 20632209
(2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol
CID 132916636
[2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate
CID 10810592
2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
CID 10595435
2-amino-2-ethyl-4-(4-heptoxy-3-methylphenyl)butan-1-ol
CID 71070887
(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride
CID 45261292
2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride
CID 45261202
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate
CID 46203920
2-amino-5-(4-butylphenoxy)-2-ethylpentan-1-ol
CID 106810666

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-(6-pentoxynaphthalen-2-yl)ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-(6-pentoxynaphthalen-2-yl)ethyl]propane-1,3-diol (CID 58709703) is 2-amino-2-[2-(6-pentoxynaphthalen-2-yl)ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-(6-pentoxynaphthalen-2-yl)ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-(6-pentoxynaphthalen-2-yl)ethyl]propane-1,3-diol is CCCCCOc1ccc2cc(CCC(N)(CO)CO)ccc2c1.
What is the InChIKey of 2-amino-2-[2-(6-pentoxynaphthalen-2-yl)ethyl]propane-1,3-diol?
The InChIKey is XIKHAJDAKWVODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-2-3-4-11-24-19-8-7-17-12-16(5-6-18(17)13-19)9-10-20(21,14-22)15-23/h5-8,12-13,22-23H,2-4,9-11,14-15,21H2,1H3.
What are the key properties of 2-amino-2-[2-(6-pentoxynaphthalen-2-yl)ethyl]propane-1,3-diol?
2-amino-2-[2-(6-pentoxynaphthalen-2-yl)ethyl]propane-1,3-diol has a molecular weight of 331.46 g/mol, XLogP of 3.02, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-(6-pentoxynaphthalen-2-yl)ethyl]propane-1,3-diol is sourced from PubChem (CID 58709703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).