4-(4-amino-3-chlorophenyl)-2-chloroaniline;2-amino-N-(3-ethylphenyl)-3-oxobutanamide;2-amino-3-oxo-N-phenylbutanamide;methanol

C35H42Cl2N6O5 — CID 145348916

IUPAC4-(4-amino-3-chlorophenyl)-2-chloroaniline;2-amino-N-(3-ethylphenyl)-3-oxobutanamide;2-amino-3-oxo-N-phenylbutanamide;methanol
SMILESCC(=O)C(N)C(=O)Nc1ccccc1.CCc1cccc(NC(=O)C(N)C(C)=O)c1.CO.Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl
InChIInChI=1S/C12H10Cl2N2.C12H16N2O2.C10H12N2O2.CH4O/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8;1-3-9-5-4-6-10(7-9)14-12(16)11(13)8(2)15;1-7(13)9(11)10(14)12-8-5-3-2-4-6-8;1-2/h1-6H,15-16H2;4-7,11H,3,13H2,1-2H3,(H,14,16);2-6,9H,11H2,1H3,(H,12,14);2H,1H3
InChIKeyYRPVDUWHSMQHMK-UHFFFAOYSA-N
MW697.66 g/mol
LogP5.08
Rot. Bonds8

About 4-(4-amino-3-chlorophenyl)-2-chloroaniline;2-amino-N-(3-ethylphenyl)-3-oxobutanamide;2-amino-3-oxo-N-phenylbutanamide;methanol

4-(4-amino-3-chlorophenyl)-2-chloroaniline;2-amino-N-(3-ethylphenyl)-3-oxobutanamide;2-amino-3-oxo-N-phenylbutanamide;methanol (PubChem CID 145348916) has the molecular formula C35H42Cl2N6O5 and a molecular weight of 697.66 g/mol. Its IUPAC name is 4-(4-amino-3-chlorophenyl)-2-chloroaniline;2-amino-N-(3-ethylphenyl)-3-oxobutanamide;2-amino-3-oxo-N-phenylbutanamide;methanol.

Molecular Properties

Compound Name4-(4-amino-3-chlorophenyl)-2-chloroaniline;2-amino-N-(3-ethylphenyl)-3-oxobutanamide;2-amino-3-oxo-N-phenylbutanamide;methanol
PubChem CID145348916
Molecular FormulaC35H42Cl2N6O5
Molecular Weight697.66 g/mol
Exact Mass696.26
IUPAC Name4-(4-amino-3-chlorophenyl)-2-chloroaniline;2-amino-N-(3-ethylphenyl)-3-oxobutanamide;2-amino-3-oxo-N-phenylbutanamide;methanol
SMILESCC(=O)C(N)C(=O)Nc1ccccc1.CCc1cccc(NC(=O)C(N)C(C)=O)c1.CO.Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl
InChIInChI=1S/C12H10Cl2N2.C12H16N2O2.C10H12N2O2.CH4O/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8;1-3-9-5-4-6-10(7-9)14-12(16)11(13)8(2)15;1-7(13)9(11)10(14)12-8-5-3-2-4-6-8;1-2/h1-6H,15-16H2;4-7,11H,3,13H2,1-2H3,(H,14,16);2-6,9H,11H2,1H3,(H,12,14);2H,1H3
InChIKeyYRPVDUWHSMQHMK-UHFFFAOYSA-N
XLogP5.08
TPSA216.65 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.66
LogP ≤ 55.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-(3-ethylphenyl)aniline
CID 107607723
3-amino-N-(3-ethylphenyl)-2-methyl-3-phenylpropanamide
CID 80546422
(2R)-2-amino-N-(3-ethylphenyl)pentanamide
CID 103793845
2-chloro-N-(3-ethylphenyl)butanamide
CID 20553592
2-amino-N-(3-ethylphenyl)butanediamide
CID 54928255
2-amino-N-(3-ethylphenyl)pentanamide;hydrochloride
CID 119263935
2-(2-aminophenyl)-N-(3-ethylphenyl)acetamide
CID 16785552
N-(3-ethylphenyl)-2-phenylbutanamide
CID 2931545
3-amino-N-(3-ethylphenyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62876522
6-amino-N-(3-ethylphenyl)-2-methylheptanamide
CID 65293048
3-amino-N-[2-(3-ethylanilino)-2-oxoethyl]-2-methyl-3-phenylpropanamide
CID 119763802
(2S)-N-(3-acetamidophenyl)-2-amino-3-phenylpropanamide
CID 22691247

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-chlorophenyl)-2-chloroaniline;2-amino-N-(3-ethylphenyl)-3-oxobutanamide;2-amino-3-oxo-N-phenylbutanamide;methanol?
The IUPAC name of 4-(4-amino-3-chlorophenyl)-2-chloroaniline;2-amino-N-(3-ethylphenyl)-3-oxobutanamide;2-amino-3-oxo-N-phenylbutanamide;methanol (CID 145348916) is 4-(4-amino-3-chlorophenyl)-2-chloroaniline;2-amino-N-(3-ethylphenyl)-3-oxobutanamide;2-amino-3-oxo-N-phenylbutanamide;methanol.
What is the SMILES notation for 4-(4-amino-3-chlorophenyl)-2-chloroaniline;2-amino-N-(3-ethylphenyl)-3-oxobutanamide;2-amino-3-oxo-N-phenylbutanamide;methanol?
The canonical SMILES for 4-(4-amino-3-chlorophenyl)-2-chloroaniline;2-amino-N-(3-ethylphenyl)-3-oxobutanamide;2-amino-3-oxo-N-phenylbutanamide;methanol is CC(=O)C(N)C(=O)Nc1ccccc1.CCc1cccc(NC(=O)C(N)C(C)=O)c1.CO.Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl.
What is the InChIKey of 4-(4-amino-3-chlorophenyl)-2-chloroaniline;2-amino-N-(3-ethylphenyl)-3-oxobutanamide;2-amino-3-oxo-N-phenylbutanamide;methanol?
The InChIKey is YRPVDUWHSMQHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2.C12H16N2O2.C10H12N2O2.CH4O/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8;1-3-9-5-4-6-10(7-9)14-12(16)11(13)8(2)15;1-7(13)9(11)10(14)12-8-5-3-2-4-6-8;1-2/h1-6H,15-16H2;4-7,11H,3,13H2,1-2H3,(H,14,16);2-6,9H,11H2,1H3,(H,12,14);2H,1H3.
What are the key properties of 4-(4-amino-3-chlorophenyl)-2-chloroaniline;2-amino-N-(3-ethylphenyl)-3-oxobutanamide;2-amino-3-oxo-N-phenylbutanamide;methanol?
4-(4-amino-3-chlorophenyl)-2-chloroaniline;2-amino-N-(3-ethylphenyl)-3-oxobutanamide;2-amino-3-oxo-N-phenylbutanamide;methanol has a molecular weight of 697.66 g/mol, XLogP of 5.08, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-chlorophenyl)-2-chloroaniline;2-amino-N-(3-ethylphenyl)-3-oxobutanamide;2-amino-3-oxo-N-phenylbutanamide;methanol is sourced from PubChem (CID 145348916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).