4-(2-aminoethyl)benzene-1,2-diol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol

C24H32N2O4 — CID 67675479

IUPAC4-(2-aminoethyl)benzene-1,2-diol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1cccc2ccccc12.NCCc1ccc(O)c(O)c1
InChIInChI=1S/C16H21NO2.C8H11NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;9-4-3-6-1-2-7(10)8(11)5-6/h3-9,12,14,17-18H,10-11H2,1-2H3;1-2,5,10-11H,3-4,9H2
InChIKeyBFUOKUZMSVKXTC-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.18
Rot. Bonds8

About 4-(2-aminoethyl)benzene-1,2-diol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol

4-(2-aminoethyl)benzene-1,2-diol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol (PubChem CID 67675479) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 4-(2-aminoethyl)benzene-1,2-diol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name4-(2-aminoethyl)benzene-1,2-diol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
PubChem CID67675479
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name4-(2-aminoethyl)benzene-1,2-diol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1cccc2ccccc12.NCCc1ccc(O)c(O)c1
InChIInChI=1S/C16H21NO2.C8H11NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;9-4-3-6-1-2-7(10)8(11)5-6/h3-9,12,14,17-18H,10-11H2,1-2H3;1-2,5,10-11H,3-4,9H2
InChIKeyBFUOKUZMSVKXTC-UHFFFAOYSA-N
XLogP3.18
TPSA107.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
CID 134211273
1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;dihydrochloride
CID 23615940
ethanol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
CID 174932203
sodium;hydride;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 173252787
1-(1-aminoethylamino)-3-naphthalen-1-yloxypropan-2-ol
CID 70482185
(2R)-1-[[(2R)-1-aminopropan-2-yl]amino]-3-naphthalen-1-yloxypropan-2-ol
CID 18599941
(2R)-1-[[(2R)-1-aminopropan-2-yl]amino]-3-naphthalen-1-yloxypropan-2-ol;dihydrochloride
CID 18599940
1-(butan-2-ylamino)-3-naphthalen-1-yloxypropan-2-ol
CID 20517366
1-[1-(4-ethylphenyl)ethylamino]-3-naphthalen-1-yloxypropan-2-ol;hydrochloride
CID 138958899
1-(1-chloro-3-naphthalen-1-yloxypropan-2-yl)oxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 172990289
1-anthracen-9-yloxy-3-(propan-2-ylamino)propan-2-ol
CID 11843223
1-methylpiperidin-2-one;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 67931387

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)benzene-1,2-diol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 4-(2-aminoethyl)benzene-1,2-diol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol (CID 67675479) is 4-(2-aminoethyl)benzene-1,2-diol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 4-(2-aminoethyl)benzene-1,2-diol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 4-(2-aminoethyl)benzene-1,2-diol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(O)COc1cccc2ccccc12.NCCc1ccc(O)c(O)c1.
What is the InChIKey of 4-(2-aminoethyl)benzene-1,2-diol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is BFUOKUZMSVKXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2.C8H11NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;9-4-3-6-1-2-7(10)8(11)5-6/h3-9,12,14,17-18H,10-11H2,1-2H3;1-2,5,10-11H,3-4,9H2.
What are the key properties of 4-(2-aminoethyl)benzene-1,2-diol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol?
4-(2-aminoethyl)benzene-1,2-diol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 412.53 g/mol, XLogP of 3.18, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)benzene-1,2-diol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 67675479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).