[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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Related Compounds

3-[2-((1R)-1-{(2R)-2-Hydroxy-3-[2-methyl-1-(naphthalen-2-yl)propan-2-ylamino]propoxy}ethyl)phenyl]propionic acid
CID 11408302
[2-Hydroxy-3-(propan-2-ylamino)propyl] benzoate
CID 20240644
4-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 51347014
(RS)-3-(Cyclopropyl-{(2R)-2-hydroxy-3-[2-methyl-1-(naphthalen-2-yl)propan-2-ylamino]propoxy}methyl)benzoic acid
CID 53317658
2'-[1-[(2R)-2-hydroxy-3-[[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino]propoxy]ethyl]biphenyl-4-carboxylic acid
CID 53318971
[3-(Tert-butylamino)-2-hydroxypropyl] benzoate
CID 13231023
[3-(Tert-butylamino)-2-hydroxypropyl] 2-fluorobenzoate
CID 13231026
[3-(Tert-butylamino)-2-hydroxypropyl] 4-fluorobenzoate
CID 13231027
[3-(Tert-butylamino)-2-hydroxypropyl] 2-methylbenzoate
CID 13231028
[3-(Tert-butylamino)-2-hydroxypropyl] 3-methylbenzoate
CID 13231029
[2-Hydroxy-3-(propan-2-ylamino)propyl] 4-fluorobenzoate
CID 13475612
[2-Hydroxy-3-(propan-2-ylamino)propyl] naphthalene-2-carboxylate
CID 44263954

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).