2-bromo-2,2-dichloro-N'-[(4-methoxyphenyl)methyl]ethanimidamide;hydrochloride

C10H12BrCl3N2O — CID 12504699

IUPAC2-bromo-2,2-dichloro-N'-[(4-methoxyphenyl)methyl]ethanimidamide;hydrochloride
SMILESCOc1ccc(C/N=C(\N)C(Cl)(Cl)Br)cc1.Cl
InChIInChI=1S/C10H11BrCl2N2O.ClH/c1-16-8-4-2-7(3-5-8)6-15-9(14)10(11,12)13;/h2-5H,6H2,1H3,(H2,14,15);1H
InChIKeyBOQMEXUGXBYORG-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.50
Rot. Bonds4

About 2-bromo-2,2-dichloro-N'-[(4-methoxyphenyl)methyl]ethanimidamide;hydrochloride

2-bromo-2,2-dichloro-N'-[(4-methoxyphenyl)methyl]ethanimidamide;hydrochloride (PubChem CID 12504699) has the molecular formula C10H12BrCl3N2O and a molecular weight of 362.48 g/mol. Its IUPAC name is 2-bromo-2,2-dichloro-N'-[(4-methoxyphenyl)methyl]ethanimidamide;hydrochloride.

Molecular Properties

Compound Name2-bromo-2,2-dichloro-N'-[(4-methoxyphenyl)methyl]ethanimidamide;hydrochloride
PubChem CID12504699
Molecular FormulaC10H12BrCl3N2O
Molecular Weight362.48 g/mol
Exact Mass359.92
IUPAC Name2-bromo-2,2-dichloro-N'-[(4-methoxyphenyl)methyl]ethanimidamide;hydrochloride
SMILESCOc1ccc(C/N=C(\N)C(Cl)(Cl)Br)cc1.Cl
InChIInChI=1S/C10H11BrCl2N2O.ClH/c1-16-8-4-2-7(3-5-8)6-15-9(14)10(11,12)13;/h2-5H,6H2,1H3,(H2,14,15);1H
InChIKeyBOQMEXUGXBYORG-UHFFFAOYSA-N
XLogP3.50
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[(4-methoxyphenyl)methyl]prop-2-enimidamide
CID 166085735
N'-[[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]carbamimidoyl chloride
CID 166825471
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
(Z)-hydroxyimino-[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-oxidoazanium
CID 135490639
1-cyano-2-[(4-methoxyphenyl)methyl]guanidine
CID 71332508
2-[(4-bromophenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111753557
2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide
CID 110884528
1-cyclopropyl-2-[(4-methoxyphenyl)methyl]-1-methylguanidine
CID 110029396
(2S)-N'-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide;hydrochloride
CID 155534976
2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480
1-butyl-3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]guanidine;hydrochloride
CID 53307927
2-benzyl-1-(4-methoxyphenyl)guanidine
CID 100672982

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2,2-dichloro-N'-[(4-methoxyphenyl)methyl]ethanimidamide;hydrochloride?
The IUPAC name of 2-bromo-2,2-dichloro-N'-[(4-methoxyphenyl)methyl]ethanimidamide;hydrochloride (CID 12504699) is 2-bromo-2,2-dichloro-N'-[(4-methoxyphenyl)methyl]ethanimidamide;hydrochloride.
What is the SMILES notation for 2-bromo-2,2-dichloro-N'-[(4-methoxyphenyl)methyl]ethanimidamide;hydrochloride?
The canonical SMILES for 2-bromo-2,2-dichloro-N'-[(4-methoxyphenyl)methyl]ethanimidamide;hydrochloride is COc1ccc(C/N=C(\N)C(Cl)(Cl)Br)cc1.Cl.
What is the InChIKey of 2-bromo-2,2-dichloro-N'-[(4-methoxyphenyl)methyl]ethanimidamide;hydrochloride?
The InChIKey is BOQMEXUGXBYORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrCl2N2O.ClH/c1-16-8-4-2-7(3-5-8)6-15-9(14)10(11,12)13;/h2-5H,6H2,1H3,(H2,14,15);1H.
What are the key properties of 2-bromo-2,2-dichloro-N'-[(4-methoxyphenyl)methyl]ethanimidamide;hydrochloride?
2-bromo-2,2-dichloro-N'-[(4-methoxyphenyl)methyl]ethanimidamide;hydrochloride has a molecular weight of 362.48 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2,2-dichloro-N'-[(4-methoxyphenyl)methyl]ethanimidamide;hydrochloride is sourced from PubChem (CID 12504699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).