4-(2-bromoethyl)-N'-(2-hydroxyanilino)-N-(2-hydroxyphenyl)iminobenzenecarboximidamide

C21H19BrN4O2 — CID 137331203

IUPAC4-(2-bromoethyl)-N'-(2-hydroxyanilino)-N-(2-hydroxyphenyl)iminobenzenecarboximidamide
SMILESOc1ccccc1/N=N/C(=N\Nc1ccccc1O)c1ccc(CCBr)cc1
InChIInChI=1S/C21H19BrN4O2/c22-14-13-15-9-11-16(12-10-15)21(25-23-17-5-1-3-7-19(17)27)26-24-18-6-2-4-8-20(18)28/h1-12,23,27-28H,13-14H2/b25-21-,26-24+
InChIKeyPBRDWEONRSMYPX-LXGJOWSGSA-N
MW439.31 g/mol
LogP5.59
Rot. Bonds6

About 4-(2-bromoethyl)-N'-(2-hydroxyanilino)-N-(2-hydroxyphenyl)iminobenzenecarboximidamide

4-(2-bromoethyl)-N'-(2-hydroxyanilino)-N-(2-hydroxyphenyl)iminobenzenecarboximidamide (PubChem CID 137331203) has the molecular formula C21H19BrN4O2 and a molecular weight of 439.31 g/mol. Its IUPAC name is 4-(2-bromoethyl)-N'-(2-hydroxyanilino)-N-(2-hydroxyphenyl)iminobenzenecarboximidamide.

Molecular Properties

Compound Name4-(2-bromoethyl)-N'-(2-hydroxyanilino)-N-(2-hydroxyphenyl)iminobenzenecarboximidamide
PubChem CID137331203
Molecular FormulaC21H19BrN4O2
Molecular Weight439.31 g/mol
Exact Mass438.07
IUPAC Name4-(2-bromoethyl)-N'-(2-hydroxyanilino)-N-(2-hydroxyphenyl)iminobenzenecarboximidamide
SMILESOc1ccccc1/N=N/C(=N\Nc1ccccc1O)c1ccc(CCBr)cc1
InChIInChI=1S/C21H19BrN4O2/c22-14-13-15-9-11-16(12-10-15)21(25-23-17-5-1-3-7-19(17)27)26-24-18-6-2-4-8-20(18)28/h1-12,23,27-28H,13-14H2/b25-21-,26-24+
InChIKeyPBRDWEONRSMYPX-LXGJOWSGSA-N
XLogP5.59
TPSA89.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.31
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

copper;ethane;formaldehyde;bis(N-(2-formylphenyl)imino-N'-(2-hydroxyanilino)benzenecarboximidamide);N'-(2-hydroxyanilino)-N-(2-hydroxyphenyl)iminobenzenecarboximidamide
CID 172965773
N'-(2-methyl-3-sulfanylanilino)-N-(2-methyl-3-sulfanylphenyl)iminobenzenecarboximidamide
CID 68501982
CID 162394261
CID 162394261
(Z)-1-[4-(2-bromoethyl)phenyl]-2-phenylethene-1,2-dithiol
CID 143639420
2-[[2-(methylamino)phenyl]diazenyl]phenol
CID 136646465
(1S)-1-[4-(2-bromoethyl)phenyl]-2-phenylethanamine;hydrochloride
CID 67924879
N-[4-(2-bromoethyl)phenyl]-2-phenylacetamide
CID 114310172
bis[3-(2-bromoethyl)phenyl]methanone
CID 175893594
N,N'-bis(2-hydroxyphenyl)methanimidamide
CID 15496732
1-(2-bromoethyl)-4-(sulfinocarbamoyl)benzene
CID 67612555
2-[(2-hydroxyphenyl)diazenyl]naphthalen-1-ol
CID 135744709
N'-anilino-N-phenyliminopyridine-4-carboximidamide
CID 91732185

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-N'-(2-hydroxyanilino)-N-(2-hydroxyphenyl)iminobenzenecarboximidamide?
The IUPAC name of 4-(2-bromoethyl)-N'-(2-hydroxyanilino)-N-(2-hydroxyphenyl)iminobenzenecarboximidamide (CID 137331203) is 4-(2-bromoethyl)-N'-(2-hydroxyanilino)-N-(2-hydroxyphenyl)iminobenzenecarboximidamide.
What is the SMILES notation for 4-(2-bromoethyl)-N'-(2-hydroxyanilino)-N-(2-hydroxyphenyl)iminobenzenecarboximidamide?
The canonical SMILES for 4-(2-bromoethyl)-N'-(2-hydroxyanilino)-N-(2-hydroxyphenyl)iminobenzenecarboximidamide is Oc1ccccc1/N=N/C(=N\Nc1ccccc1O)c1ccc(CCBr)cc1.
What is the InChIKey of 4-(2-bromoethyl)-N'-(2-hydroxyanilino)-N-(2-hydroxyphenyl)iminobenzenecarboximidamide?
The InChIKey is PBRDWEONRSMYPX-LXGJOWSGSA-N. The full InChI is InChI=1S/C21H19BrN4O2/c22-14-13-15-9-11-16(12-10-15)21(25-23-17-5-1-3-7-19(17)27)26-24-18-6-2-4-8-20(18)28/h1-12,23,27-28H,13-14H2/b25-21-,26-24+.
What are the key properties of 4-(2-bromoethyl)-N'-(2-hydroxyanilino)-N-(2-hydroxyphenyl)iminobenzenecarboximidamide?
4-(2-bromoethyl)-N'-(2-hydroxyanilino)-N-(2-hydroxyphenyl)iminobenzenecarboximidamide has a molecular weight of 439.31 g/mol, XLogP of 5.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-N'-(2-hydroxyanilino)-N-(2-hydroxyphenyl)iminobenzenecarboximidamide is sourced from PubChem (CID 137331203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).