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

C28H33BrClN3O3 — CID 158428622

IUPAC2-bromo-4-isocyano-1-methoxybenzene;2-ethyl-4-isocyano-1-methoxybenzene;(3-ethyl-4-methoxyphenyl)methanamine;hydrochloride
SMILESCCc1cc(CN)ccc1OC.Cl.[C-]#[N+]c1ccc(OC)c(Br)c1.[C-]#[N+]c1ccc(OC)c(CC)c1
InChIInChI=1S/C10H11NO.C10H15NO.C8H6BrNO.ClH/c1-4-8-7-9(11-2)5-6-10(8)12-3;1-3-9-6-8(7-11)4-5-10(9)12-2;1-10-6-3-4-8(11-2)7(9)5-6;/h5-7H,4H2,1,3H3;4-6H,3,7,11H2,1-2H3;3-5H,2H3;1H
InChIKeyOJRBJQMPLYMTCO-UHFFFAOYSA-N
MW574.95 g/mol
LogP7.95
Rot. Bonds6

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

2-bromo-4-isocyano-1-methoxybenzene;2-ethyl-4-isocyano-1-methoxybenzene;(3-ethyl-4-methoxyphenyl)methanamine;hydrochloride (PubChem CID 158428622) has the molecular formula C28H33BrClN3O3 and a molecular weight of 574.95 g/mol. Its IUPAC name is 2-bromo-4-isocyano-1-methoxybenzene;2-ethyl-4-isocyano-1-methoxybenzene;(3-ethyl-4-methoxyphenyl)methanamine;hydrochloride.

Molecular Properties

Compound Name2-bromo-4-isocyano-1-methoxybenzene;2-ethyl-4-isocyano-1-methoxybenzene;(3-ethyl-4-methoxyphenyl)methanamine;hydrochloride
PubChem CID158428622
Molecular FormulaC28H33BrClN3O3
Molecular Weight574.95 g/mol
Exact Mass573.14
IUPAC Name2-bromo-4-isocyano-1-methoxybenzene;2-ethyl-4-isocyano-1-methoxybenzene;(3-ethyl-4-methoxyphenyl)methanamine;hydrochloride
SMILESCCc1cc(CN)ccc1OC.Cl.[C-]#[N+]c1ccc(OC)c(Br)c1.[C-]#[N+]c1ccc(OC)c(CC)c1
InChIInChI=1S/C10H11NO.C10H15NO.C8H6BrNO.ClH/c1-4-8-7-9(11-2)5-6-10(8)12-3;1-3-9-6-8(7-11)4-5-10(9)12-2;1-10-6-3-4-8(11-2)7(9)5-6;/h5-7H,4H2,1,3H3;4-6H,3,7,11H2,1-2H3;3-5H,2H3;1H
InChIKeyOJRBJQMPLYMTCO-UHFFFAOYSA-N
XLogP7.95
TPSA62.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.95
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
1-ethyl-4-isocyano-2-methoxybenzene;(4-ethyl-3-methoxyphenyl)methanamine;4-isocyano-2-methoxyphenol;hydrochloride
CID 162198527
2-bromo-1-ethyl-4-isocyanobenzene
CID 140644993
[3-bromo-4-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]methanamine
CID 63045813
[3-[(dimethylamino)methyl]-4-methoxyphenyl]methanamine;hydrochloride
CID 156589399
[3-bromo-4-(trideuteriomethoxy)phenyl]methanamine
CID 155798142
(3-ethyl-4-methoxyphenyl)methanethiol
CID 82125341
[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methanamine
CID 62018565
[4-methoxy-3-(propylsulfonylmethyl)phenyl]methanamine
CID 64646888
N'-[(3-ethyl-4-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 95445406
[3,5-dibromo-4-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]methanamine
CID 107741586
[3-(tert-butylsulfonylmethyl)-4-methoxyphenyl]methanamine
CID 64645567

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-isocyano-1-methoxybenzene;2-ethyl-4-isocyano-1-methoxybenzene;(3-ethyl-4-methoxyphenyl)methanamine;hydrochloride?
The IUPAC name of 2-bromo-4-isocyano-1-methoxybenzene;2-ethyl-4-isocyano-1-methoxybenzene;(3-ethyl-4-methoxyphenyl)methanamine;hydrochloride (CID 158428622) is 2-bromo-4-isocyano-1-methoxybenzene;2-ethyl-4-isocyano-1-methoxybenzene;(3-ethyl-4-methoxyphenyl)methanamine;hydrochloride.
What is the SMILES notation for 2-bromo-4-isocyano-1-methoxybenzene;2-ethyl-4-isocyano-1-methoxybenzene;(3-ethyl-4-methoxyphenyl)methanamine;hydrochloride?
The canonical SMILES for 2-bromo-4-isocyano-1-methoxybenzene;2-ethyl-4-isocyano-1-methoxybenzene;(3-ethyl-4-methoxyphenyl)methanamine;hydrochloride is CCc1cc(CN)ccc1OC.Cl.[C-]#[N+]c1ccc(OC)c(Br)c1.[C-]#[N+]c1ccc(OC)c(CC)c1.
What is the InChIKey of 2-bromo-4-isocyano-1-methoxybenzene;2-ethyl-4-isocyano-1-methoxybenzene;(3-ethyl-4-methoxyphenyl)methanamine;hydrochloride?
The InChIKey is OJRBJQMPLYMTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO.C10H15NO.C8H6BrNO.ClH/c1-4-8-7-9(11-2)5-6-10(8)12-3;1-3-9-6-8(7-11)4-5-10(9)12-2;1-10-6-3-4-8(11-2)7(9)5-6;/h5-7H,4H2,1,3H3;4-6H,3,7,11H2,1-2H3;3-5H,2H3;1H.
What are the key properties of 2-bromo-4-isocyano-1-methoxybenzene;2-ethyl-4-isocyano-1-methoxybenzene;(3-ethyl-4-methoxyphenyl)methanamine;hydrochloride?
2-bromo-4-isocyano-1-methoxybenzene;2-ethyl-4-isocyano-1-methoxybenzene;(3-ethyl-4-methoxyphenyl)methanamine;hydrochloride has a molecular weight of 574.95 g/mol, XLogP of 7.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-isocyano-1-methoxybenzene;2-ethyl-4-isocyano-1-methoxybenzene;(3-ethyl-4-methoxyphenyl)methanamine;hydrochloride is sourced from PubChem (CID 158428622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).