4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;(2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol

C30H48N2O5 — CID 24825679

IUPAC4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;(2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol
SMILESCC(C)(C)NCC(O)c1ccc(O)c(CO)c1.Cc1ccc(OC[C@H](O)[C@H](C)NC(C)C)c2c1CCC2
InChIInChI=1S/C17H27NO2.C13H21NO3/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17;1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3;4-6,12,14-17H,7-8H2,1-3H3/t13-,16-;/m0./s1
InChIKeyDLAJWZTYMBBSPZ-LINSIKMZSA-N
MW516.72 g/mol
LogP3.92
Rot. Bonds10

About 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;(2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol

4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;(2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol (PubChem CID 24825679) has the molecular formula C30H48N2O5 and a molecular weight of 516.72 g/mol. Its IUPAC name is 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;(2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol.

Molecular Properties

Compound Name4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;(2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol
PubChem CID24825679
Molecular FormulaC30H48N2O5
Molecular Weight516.72 g/mol
Exact Mass516.36
IUPAC Name4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;(2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol
SMILESCC(C)(C)NCC(O)c1ccc(O)c(CO)c1.Cc1ccc(OC[C@H](O)[C@H](C)NC(C)C)c2c1CCC2
InChIInChI=1S/C17H27NO2.C13H21NO3/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17;1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3;4-6,12,14-17H,7-8H2,1-3H3/t13-,16-;/m0./s1
InChIKeyDLAJWZTYMBBSPZ-LINSIKMZSA-N
XLogP3.92
TPSA114.21 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 53.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;(2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;(2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol?
The IUPAC name of 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;(2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol (CID 24825679) is 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;(2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol.
What is the SMILES notation for 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;(2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol?
The canonical SMILES for 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;(2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol is CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.Cc1ccc(OC[C@H](O)[C@H](C)NC(C)C)c2c1CCC2.
What is the InChIKey of 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;(2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol?
The InChIKey is DLAJWZTYMBBSPZ-LINSIKMZSA-N. The full InChI is InChI=1S/C17H27NO2.C13H21NO3/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17;1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3;4-6,12,14-17H,7-8H2,1-3H3/t13-,16-;/m0./s1.
What are the key properties of 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;(2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol?
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;(2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol has a molecular weight of 516.72 g/mol, XLogP of 3.92, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;(2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol is sourced from PubChem (CID 24825679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).