1-ethyl-4-isocyano-2-methoxybenzene;(4-ethyl-3-methoxyphenyl)methanamine;4-isocyano-2-methoxyphenol;hydrochloride

C28H34ClN3O4 — CID 162198527

IUPAC1-ethyl-4-isocyano-2-methoxybenzene;(4-ethyl-3-methoxyphenyl)methanamine;4-isocyano-2-methoxyphenol;hydrochloride
SMILESCCc1ccc(CN)cc1OC.Cl.[C-]#[N+]c1ccc(CC)c(OC)c1.[C-]#[N+]c1ccc(O)c(OC)c1
InChIInChI=1S/C10H11NO.C10H15NO.C8H7NO2.ClH/c1-4-8-5-6-9(11-2)7-10(8)12-3;1-3-9-5-4-8(7-11)6-10(9)12-2;1-9-6-3-4-7(10)8(5-6)11-2;/h5-7H,4H2,1,3H3;4-6H,3,7,11H2,1-2H3;3-5,10H,2H3;1H
InChIKeyOTJDXWAFPGJNCB-UHFFFAOYSA-N
MW512.05 g/mol
LogP6.90
Rot. Bonds6

About 1-ethyl-4-isocyano-2-methoxybenzene;(4-ethyl-3-methoxyphenyl)methanamine;4-isocyano-2-methoxyphenol;hydrochloride

1-ethyl-4-isocyano-2-methoxybenzene;(4-ethyl-3-methoxyphenyl)methanamine;4-isocyano-2-methoxyphenol;hydrochloride (PubChem CID 162198527) has the molecular formula C28H34ClN3O4 and a molecular weight of 512.05 g/mol. Its IUPAC name is 1-ethyl-4-isocyano-2-methoxybenzene;(4-ethyl-3-methoxyphenyl)methanamine;4-isocyano-2-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name1-ethyl-4-isocyano-2-methoxybenzene;(4-ethyl-3-methoxyphenyl)methanamine;4-isocyano-2-methoxyphenol;hydrochloride
PubChem CID162198527
Molecular FormulaC28H34ClN3O4
Molecular Weight512.05 g/mol
Exact Mass511.22
IUPAC Name1-ethyl-4-isocyano-2-methoxybenzene;(4-ethyl-3-methoxyphenyl)methanamine;4-isocyano-2-methoxyphenol;hydrochloride
SMILESCCc1ccc(CN)cc1OC.Cl.[C-]#[N+]c1ccc(CC)c(OC)c1.[C-]#[N+]c1ccc(O)c(OC)c1
InChIInChI=1S/C10H11NO.C10H15NO.C8H7NO2.ClH/c1-4-8-5-6-9(11-2)7-10(8)12-3;1-3-9-5-4-8(7-11)6-10(9)12-2;1-9-6-3-4-7(10)8(5-6)11-2;/h5-7H,4H2,1,3H3;4-6H,3,7,11H2,1-2H3;3-5,10H,2H3;1H
InChIKeyOTJDXWAFPGJNCB-UHFFFAOYSA-N
XLogP6.90
TPSA82.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.05
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-2-methoxyphenol;hydrobromide
CID 68756614
2-bromo-4-isocyano-1-methoxybenzene;2-ethyl-4-isocyano-1-methoxybenzene;(3-ethyl-4-methoxyphenyl)methanamine;hydrochloride
CID 158428622
2-[4-(aminomethyl)-2-methoxyphenyl]acetaldehyde
CID 174050388
4-[(2S)-2-amino-2-tritioethyl]-2-methoxyphenol
CID 10845923
ethane;2-methoxy-4-propylphenol
CID 144852330
2-(4-ethyl-3-methoxyphenyl)acetaldehyde
CID 87726186
5-(aminomethyl)-2-methoxyphenol
CID 1132998
tris(2-methoxy-4-propylphenol);phosphoric acid
CID 71328492
2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
CID 141474134
methoxymethyl 2-(4-hydroxy-3-methoxyphenyl)acetate
CID 121224875
(4-hydroxy-3-methoxyphenyl)methyl 2-aminoacetate
CID 175589732
1-(2,4-dihydroxy-5-methoxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)ethanone
CID 42605359

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-isocyano-2-methoxybenzene;(4-ethyl-3-methoxyphenyl)methanamine;4-isocyano-2-methoxyphenol;hydrochloride?
The IUPAC name of 1-ethyl-4-isocyano-2-methoxybenzene;(4-ethyl-3-methoxyphenyl)methanamine;4-isocyano-2-methoxyphenol;hydrochloride (CID 162198527) is 1-ethyl-4-isocyano-2-methoxybenzene;(4-ethyl-3-methoxyphenyl)methanamine;4-isocyano-2-methoxyphenol;hydrochloride.
What is the SMILES notation for 1-ethyl-4-isocyano-2-methoxybenzene;(4-ethyl-3-methoxyphenyl)methanamine;4-isocyano-2-methoxyphenol;hydrochloride?
The canonical SMILES for 1-ethyl-4-isocyano-2-methoxybenzene;(4-ethyl-3-methoxyphenyl)methanamine;4-isocyano-2-methoxyphenol;hydrochloride is CCc1ccc(CN)cc1OC.Cl.[C-]#[N+]c1ccc(CC)c(OC)c1.[C-]#[N+]c1ccc(O)c(OC)c1.
What is the InChIKey of 1-ethyl-4-isocyano-2-methoxybenzene;(4-ethyl-3-methoxyphenyl)methanamine;4-isocyano-2-methoxyphenol;hydrochloride?
The InChIKey is OTJDXWAFPGJNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO.C10H15NO.C8H7NO2.ClH/c1-4-8-5-6-9(11-2)7-10(8)12-3;1-3-9-5-4-8(7-11)6-10(9)12-2;1-9-6-3-4-7(10)8(5-6)11-2;/h5-7H,4H2,1,3H3;4-6H,3,7,11H2,1-2H3;3-5,10H,2H3;1H.
What are the key properties of 1-ethyl-4-isocyano-2-methoxybenzene;(4-ethyl-3-methoxyphenyl)methanamine;4-isocyano-2-methoxyphenol;hydrochloride?
1-ethyl-4-isocyano-2-methoxybenzene;(4-ethyl-3-methoxyphenyl)methanamine;4-isocyano-2-methoxyphenol;hydrochloride has a molecular weight of 512.05 g/mol, XLogP of 6.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-isocyano-2-methoxybenzene;(4-ethyl-3-methoxyphenyl)methanamine;4-isocyano-2-methoxyphenol;hydrochloride is sourced from PubChem (CID 162198527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).