4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;bis(1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol);hydrochloride

C44H70ClN3O9 — CID 67451404

IUPAC4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;bis(1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol);hydrochloride
SMILESCC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1.CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1.Cl.NC[C@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/2C18H29NO3.C8H11NO3.ClH/c2*1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;9-4-8(12)5-1-2-6(10)7(11)3-5;/h2*5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;1-3,8,10-12H,4,9H2;1H/t;;8-;/m..0./s1
InChIKeyNUXOUSCOCDFIGV-DGJWLLKISA-N
MW820.51 g/mol
LogP5.30
Rot. Bonds24

About 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;bis(1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol);hydrochloride

4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;bis(1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol);hydrochloride (PubChem CID 67451404) has the molecular formula C44H70ClN3O9 and a molecular weight of 820.51 g/mol. Its IUPAC name is 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;bis(1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol);hydrochloride.

Molecular Properties

Compound Name4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;bis(1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol);hydrochloride
PubChem CID67451404
Molecular FormulaC44H70ClN3O9
Molecular Weight820.51 g/mol
Exact Mass819.48
IUPAC Name4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;bis(1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol);hydrochloride
SMILESCC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1.CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1.Cl.NC[C@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/2C18H29NO3.C8H11NO3.ClH/c2*1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;9-4-8(12)5-1-2-6(10)7(11)3-5;/h2*5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;1-3,8,10-12H,4,9H2;1H/t;;8-;/m..0./s1
InChIKeyNUXOUSCOCDFIGV-DGJWLLKISA-N
XLogP5.30
TPSA188.15 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500820.51
LogP ≤ 55.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 170341079
1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;propanoic acid
CID 170341089
(2S)-1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 14550295
1-[2-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 70046725
(2S)-1-(2-aminoethylamino)-3-[4-[2-[2-(cyclopropylmethoxy)ethoxy]ethyl]phenoxy]propan-2-ol
CID 54292131
1-(propan-2-ylamino)-3-[4-(2-propoxyethyl)phenoxy]propan-2-ol
CID 71336051
1-[4-[2-(2-ethoxyethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 22056552
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
CID 134211273
[(2S)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-propan-2-ylazanium
CID 24849134
[(2R)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-propan-2-ylazanium
CID 36688098
1-(propan-2-ylamino)-3-[4-[2-(2-propan-2-yloxyethoxy)ethyl]phenoxy]propan-2-ol
CID 4713278
1-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 3086127

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;bis(1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol);hydrochloride?
The IUPAC name of 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;bis(1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol);hydrochloride (CID 67451404) is 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;bis(1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol);hydrochloride.
What is the SMILES notation for 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;bis(1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol);hydrochloride?
The canonical SMILES for 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;bis(1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol);hydrochloride is CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1.CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1.Cl.NC[C@H](O)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;bis(1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol);hydrochloride?
The InChIKey is NUXOUSCOCDFIGV-DGJWLLKISA-N. The full InChI is InChI=1S/2C18H29NO3.C8H11NO3.ClH/c2*1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;9-4-8(12)5-1-2-6(10)7(11)3-5;/h2*5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;1-3,8,10-12H,4,9H2;1H/t;;8-;/m..0./s1.
What are the key properties of 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;bis(1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol);hydrochloride?
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;bis(1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol);hydrochloride has a molecular weight of 820.51 g/mol, XLogP of 5.30, 24 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;bis(1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol);hydrochloride is sourced from PubChem (CID 67451404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).