[4-(3-amino-4,5-dimethoxyphenyl)-6,7-diethoxy-3-(hydroxymethyl)naphthalen-2-yl]methanol;hydrochloride

C24H30ClNO6 — CID 45261098

IUPAC[4-(3-amino-4,5-dimethoxyphenyl)-6,7-diethoxy-3-(hydroxymethyl)naphthalen-2-yl]methanol;hydrochloride
SMILESCCOc1cc2cc(CO)c(CO)c(-c3cc(N)c(OC)c(OC)c3)c2cc1OCC.Cl
InChIInChI=1S/C24H29NO6.ClH/c1-5-30-20-9-14-7-16(12-26)18(13-27)23(17(14)11-21(20)31-6-2)15-8-19(25)24(29-4)22(10-15)28-3;/h7-11,26-27H,5-6,12-13,25H2,1-4H3;1H
InChIKeyFFPIBIWSDYHXRG-UHFFFAOYSA-N
MW463.96 g/mol
LogP4.31
Rot. Bonds9

About [4-(3-amino-4,5-dimethoxyphenyl)-6,7-diethoxy-3-(hydroxymethyl)naphthalen-2-yl]methanol;hydrochloride

[4-(3-amino-4,5-dimethoxyphenyl)-6,7-diethoxy-3-(hydroxymethyl)naphthalen-2-yl]methanol;hydrochloride (PubChem CID 45261098) has the molecular formula C24H30ClNO6 and a molecular weight of 463.96 g/mol. Its IUPAC name is [4-(3-amino-4,5-dimethoxyphenyl)-6,7-diethoxy-3-(hydroxymethyl)naphthalen-2-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[4-(3-amino-4,5-dimethoxyphenyl)-6,7-diethoxy-3-(hydroxymethyl)naphthalen-2-yl]methanol;hydrochloride
PubChem CID45261098
Molecular FormulaC24H30ClNO6
Molecular Weight463.96 g/mol
Exact Mass463.18
IUPAC Name[4-(3-amino-4,5-dimethoxyphenyl)-6,7-diethoxy-3-(hydroxymethyl)naphthalen-2-yl]methanol;hydrochloride
SMILESCCOc1cc2cc(CO)c(CO)c(-c3cc(N)c(OC)c(OC)c3)c2cc1OCC.Cl
InChIInChI=1S/C24H29NO6.ClH/c1-5-30-20-9-14-7-16(12-26)18(13-27)23(17(14)11-21(20)31-6-2)15-8-19(25)24(29-4)22(10-15)28-3;/h7-11,26-27H,5-6,12-13,25H2,1-4H3;1H
InChIKeyFFPIBIWSDYHXRG-UHFFFAOYSA-N
XLogP4.31
TPSA103.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.96
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[5-(2,3-Bis-hydroxymethyl-6,7-dimethoxy-naphthalen-1-yl)-2,3-dimethoxy-phenyl]-acetamide
CID 10646809
2-[(Z)-2-(3,4-Dimethoxy-5-nitro-phenyl)-vinyl]-naphthalene
CID 11151810
2,3-dimethoxy-5-[(Z)-2-naphthalen-2-ylethenyl]aniline
CID 11174230
2,3-dimethoxy-5-[(E)-2-naphthalen-2-ylethenyl]aniline
CID 11301193
[3-Amino-6,7-dimethoxy-1-(3,4,5-trimethoxy-phenyl)-naphthalen-2-yl]-methanol
CID 10739699
2-[(E)-2-(3,4-dimethoxy-5-nitrophenyl)ethenyl]naphthalene
CID 11290586
17-Amino-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaene-3,16,24-triol
CID 145979688
6-(2-Amino-5-benzyloxy-4-methoxyphenyl)2,3-dimethoxy-naphthalene
CID 22716425
6-(2-Amino-4-methoxyphenyl)-2,3-dimethoxynaphthalene
CID 22716433
2-(6,7-Dimethoxynaphthalen-2-yl)-4,5-dimethoxyaniline
CID 22716434
1-Amino-2,3,6,7,10,11-hexahexyloxytriphenylene
CID 88358524
2,3,6,7,10,11-Hexamethoxytriphenylene-1,5,9-triamine
CID 134943538

Frequently Asked Questions

What is the IUPAC name of [4-(3-amino-4,5-dimethoxyphenyl)-6,7-diethoxy-3-(hydroxymethyl)naphthalen-2-yl]methanol;hydrochloride?
The IUPAC name of [4-(3-amino-4,5-dimethoxyphenyl)-6,7-diethoxy-3-(hydroxymethyl)naphthalen-2-yl]methanol;hydrochloride (CID 45261098) is [4-(3-amino-4,5-dimethoxyphenyl)-6,7-diethoxy-3-(hydroxymethyl)naphthalen-2-yl]methanol;hydrochloride.
What is the SMILES notation for [4-(3-amino-4,5-dimethoxyphenyl)-6,7-diethoxy-3-(hydroxymethyl)naphthalen-2-yl]methanol;hydrochloride?
The canonical SMILES for [4-(3-amino-4,5-dimethoxyphenyl)-6,7-diethoxy-3-(hydroxymethyl)naphthalen-2-yl]methanol;hydrochloride is CCOc1cc2cc(CO)c(CO)c(-c3cc(N)c(OC)c(OC)c3)c2cc1OCC.Cl.
What is the InChIKey of [4-(3-amino-4,5-dimethoxyphenyl)-6,7-diethoxy-3-(hydroxymethyl)naphthalen-2-yl]methanol;hydrochloride?
The InChIKey is FFPIBIWSDYHXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6.ClH/c1-5-30-20-9-14-7-16(12-26)18(13-27)23(17(14)11-21(20)31-6-2)15-8-19(25)24(29-4)22(10-15)28-3;/h7-11,26-27H,5-6,12-13,25H2,1-4H3;1H.
What are the key properties of [4-(3-amino-4,5-dimethoxyphenyl)-6,7-diethoxy-3-(hydroxymethyl)naphthalen-2-yl]methanol;hydrochloride?
[4-(3-amino-4,5-dimethoxyphenyl)-6,7-diethoxy-3-(hydroxymethyl)naphthalen-2-yl]methanol;hydrochloride has a molecular weight of 463.96 g/mol, XLogP of 4.31, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-amino-4,5-dimethoxyphenyl)-6,7-diethoxy-3-(hydroxymethyl)naphthalen-2-yl]methanol;hydrochloride is sourced from PubChem (CID 45261098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).