[3-(tert-butylamino)-2-hydroxypropyl] naphthalene-1-carboxylate

C18H23NO3 — CID 13231037

IUPAC[3-(tert-butylamino)-2-hydroxypropyl] naphthalene-1-carboxylate
SMILESCC(C)(C)NCC(O)COC(=O)c1cccc2ccccc12
InChIInChI=1S/C18H23NO3/c1-18(2,3)19-11-14(20)12-22-17(21)16-10-6-8-13-7-4-5-9-15(13)16/h4-10,14,19-20H,11-12H2,1-3H3
InChIKeyQLTIZZQIVVEWOV-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.75
Rot. Bonds5

About [3-(tert-butylamino)-2-hydroxypropyl] naphthalene-1-carboxylate

[3-(tert-butylamino)-2-hydroxypropyl] naphthalene-1-carboxylate (PubChem CID 13231037) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is [3-(tert-butylamino)-2-hydroxypropyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[3-(tert-butylamino)-2-hydroxypropyl] naphthalene-1-carboxylate
PubChem CID13231037
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name[3-(tert-butylamino)-2-hydroxypropyl] naphthalene-1-carboxylate
SMILESCC(C)(C)NCC(O)COC(=O)c1cccc2ccccc12
InChIInChI=1S/C18H23NO3/c1-18(2,3)19-11-14(20)12-22-17(21)16-10-6-8-13-7-4-5-9-15(13)16/h4-10,14,19-20H,11-12H2,1-3H3
InChIKeyQLTIZZQIVVEWOV-UHFFFAOYSA-N
XLogP2.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(tert-butylamino)-2-hydroxypropyl] naphthalene-1-carboxylate?
The IUPAC name of [3-(tert-butylamino)-2-hydroxypropyl] naphthalene-1-carboxylate (CID 13231037) is [3-(tert-butylamino)-2-hydroxypropyl] naphthalene-1-carboxylate.
What is the SMILES notation for [3-(tert-butylamino)-2-hydroxypropyl] naphthalene-1-carboxylate?
The canonical SMILES for [3-(tert-butylamino)-2-hydroxypropyl] naphthalene-1-carboxylate is CC(C)(C)NCC(O)COC(=O)c1cccc2ccccc12.
What is the InChIKey of [3-(tert-butylamino)-2-hydroxypropyl] naphthalene-1-carboxylate?
The InChIKey is QLTIZZQIVVEWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-18(2,3)19-11-14(20)12-22-17(21)16-10-6-8-13-7-4-5-9-15(13)16/h4-10,14,19-20H,11-12H2,1-3H3.
What are the key properties of [3-(tert-butylamino)-2-hydroxypropyl] naphthalene-1-carboxylate?
[3-(tert-butylamino)-2-hydroxypropyl] naphthalene-1-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(tert-butylamino)-2-hydroxypropyl] naphthalene-1-carboxylate is sourced from PubChem (CID 13231037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).