4-(aminomethyl)-2-methoxyphenol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide

C26H38N2O5 — CID 174887976

IUPAC4-(aminomethyl)-2-methoxyphenol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
SMILESCOc1cc(CN)ccc1O.COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O
InChIInChI=1S/C18H27NO3.C8H11NO2/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3;1-11-8-4-6(5-9)2-3-7(8)10/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21);2-4,10H,5,9H2,1H3
InChIKeyYOSBWBAFCYESOF-UHFFFAOYSA-N
MW458.60 g/mol
LogP4.65
Rot. Bonds11

About 4-(aminomethyl)-2-methoxyphenol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide

4-(aminomethyl)-2-methoxyphenol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide (PubChem CID 174887976) has the molecular formula C26H38N2O5 and a molecular weight of 458.60 g/mol. Its IUPAC name is 4-(aminomethyl)-2-methoxyphenol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide.

Molecular Properties

Compound Name4-(aminomethyl)-2-methoxyphenol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
PubChem CID174887976
Molecular FormulaC26H38N2O5
Molecular Weight458.60 g/mol
Exact Mass458.28
IUPAC Name4-(aminomethyl)-2-methoxyphenol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
SMILESCOc1cc(CN)ccc1O.COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O
InChIInChI=1S/C18H27NO3.C8H11NO2/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3;1-11-8-4-6(5-9)2-3-7(8)10/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21);2-4,10H,5,9H2,1H3
InChIKeyYOSBWBAFCYESOF-UHFFFAOYSA-N
XLogP4.65
TPSA114.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]non-6-enamide
CID 162817846
(E)-8,9,9,9-tetradeuterio-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-(trideuteriomethyl)non-6-enamide
CID 171391573
2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid
CID 141159434
(E)-N-[[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-8-methylnon-6-enamide
CID 121355253
N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide
CID 2998
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethyl 2-hydroxypropanoate
CID 130381225
[2-methoxy-4-[[[(Z)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
CID 145358660
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
CID 145358657
1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]ethyl dihydrogen phosphate
CID 130380983
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl hydrogen sulfite
CID 145358669
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate
CID 130380968
[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate
CID 141228828

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-methoxyphenol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide?
The IUPAC name of 4-(aminomethyl)-2-methoxyphenol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide (CID 174887976) is 4-(aminomethyl)-2-methoxyphenol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide.
What is the SMILES notation for 4-(aminomethyl)-2-methoxyphenol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide?
The canonical SMILES for 4-(aminomethyl)-2-methoxyphenol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide is COc1cc(CN)ccc1O.COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O.
What is the InChIKey of 4-(aminomethyl)-2-methoxyphenol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide?
The InChIKey is YOSBWBAFCYESOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3.C8H11NO2/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3;1-11-8-4-6(5-9)2-3-7(8)10/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21);2-4,10H,5,9H2,1H3.
What are the key properties of 4-(aminomethyl)-2-methoxyphenol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide?
4-(aminomethyl)-2-methoxyphenol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide has a molecular weight of 458.60 g/mol, XLogP of 4.65, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-methoxyphenol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide is sourced from PubChem (CID 174887976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).