2-chloroaniline;2-chloro-N-(methoxymethyl)aniline;2-chloro-N-(methoxymethyl)-6-oxoboranylaniline

C22H25BCl3N3O3 — CID 158410199

IUPAC2-chloroaniline;2-chloro-N-(methoxymethyl)aniline;2-chloro-N-(methoxymethyl)-6-oxoboranylaniline
SMILESCOCNc1c(Cl)cccc1B=O.COCNc1ccccc1Cl.Nc1ccccc1Cl
InChIInChI=1S/C8H9BClNO2.C8H10ClNO.C6H6ClN/c1-13-5-11-8-6(9-12)3-2-4-7(8)10;1-11-6-10-8-5-3-2-4-7(8)9;7-5-3-1-2-4-6(5)8/h2-4,11H,5H2,1H3;2-5,10H,6H2,1H3;1-4H,8H2
InChIKeyGZFDGWAAYMFNAO-UHFFFAOYSA-N
MW496.63 g/mol
LogP5.31
Rot. Bonds7

About 2-chloroaniline;2-chloro-N-(methoxymethyl)aniline;2-chloro-N-(methoxymethyl)-6-oxoboranylaniline

2-chloroaniline;2-chloro-N-(methoxymethyl)aniline;2-chloro-N-(methoxymethyl)-6-oxoboranylaniline (PubChem CID 158410199) has the molecular formula C22H25BCl3N3O3 and a molecular weight of 496.63 g/mol. Its IUPAC name is 2-chloroaniline;2-chloro-N-(methoxymethyl)aniline;2-chloro-N-(methoxymethyl)-6-oxoboranylaniline.

Molecular Properties

Compound Name2-chloroaniline;2-chloro-N-(methoxymethyl)aniline;2-chloro-N-(methoxymethyl)-6-oxoboranylaniline
PubChem CID158410199
Molecular FormulaC22H25BCl3N3O3
Molecular Weight496.63 g/mol
Exact Mass495.11
IUPAC Name2-chloroaniline;2-chloro-N-(methoxymethyl)aniline;2-chloro-N-(methoxymethyl)-6-oxoboranylaniline
SMILESCOCNc1c(Cl)cccc1B=O.COCNc1ccccc1Cl.Nc1ccccc1Cl
InChIInChI=1S/C8H9BClNO2.C8H10ClNO.C6H6ClN/c1-13-5-11-8-6(9-12)3-2-4-7(8)10;1-11-6-10-8-5-3-2-4-7(8)9;7-5-3-1-2-4-6(5)8/h2-4,11H,5H2,1H3;2-5,10H,6H2,1H3;1-4H,8H2
InChIKeyGZFDGWAAYMFNAO-UHFFFAOYSA-N
XLogP5.31
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(methoxymethyl)-2-oxoboranylaniline
CID 21060808
3-chloro-2-N-(2-chlorophenyl)benzene-1,2-diamine
CID 29067270
2-[(2-chloroanilino)methyl]aniline
CID 66387029
2-chloro-N-(1-methoxypropan-2-yl)aniline
CID 62535626
N-[(2,6-dichlorophenyl)methyl]-2-(methoxymethyl)aniline
CID 43677929
1-(2-chloroanilino)-3-methoxypropan-2-ol
CID 63929228
3-chloro-2-(methoxymethylsulfinyl)aniline
CID 81184118
3-chloro-2-N-[(2-ethylphenyl)methyl]benzene-1,2-diamine
CID 64680255
methyl 2-(2-amino-6-chloroanilino)propanoate
CID 61499348
ethyl 2-(2-chloroanilino)-3-methylbut-3-enoate
CID 114784506
N-[(2-aminophenyl)methyl]-2,6-dichloroaniline
CID 66418277
lithium;2-chloroaniline;hydride
CID 175102448

Frequently Asked Questions

What is the IUPAC name of 2-chloroaniline;2-chloro-N-(methoxymethyl)aniline;2-chloro-N-(methoxymethyl)-6-oxoboranylaniline?
The IUPAC name of 2-chloroaniline;2-chloro-N-(methoxymethyl)aniline;2-chloro-N-(methoxymethyl)-6-oxoboranylaniline (CID 158410199) is 2-chloroaniline;2-chloro-N-(methoxymethyl)aniline;2-chloro-N-(methoxymethyl)-6-oxoboranylaniline.
What is the SMILES notation for 2-chloroaniline;2-chloro-N-(methoxymethyl)aniline;2-chloro-N-(methoxymethyl)-6-oxoboranylaniline?
The canonical SMILES for 2-chloroaniline;2-chloro-N-(methoxymethyl)aniline;2-chloro-N-(methoxymethyl)-6-oxoboranylaniline is COCNc1c(Cl)cccc1B=O.COCNc1ccccc1Cl.Nc1ccccc1Cl.
What is the InChIKey of 2-chloroaniline;2-chloro-N-(methoxymethyl)aniline;2-chloro-N-(methoxymethyl)-6-oxoboranylaniline?
The InChIKey is GZFDGWAAYMFNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BClNO2.C8H10ClNO.C6H6ClN/c1-13-5-11-8-6(9-12)3-2-4-7(8)10;1-11-6-10-8-5-3-2-4-7(8)9;7-5-3-1-2-4-6(5)8/h2-4,11H,5H2,1H3;2-5,10H,6H2,1H3;1-4H,8H2.
What are the key properties of 2-chloroaniline;2-chloro-N-(methoxymethyl)aniline;2-chloro-N-(methoxymethyl)-6-oxoboranylaniline?
2-chloroaniline;2-chloro-N-(methoxymethyl)aniline;2-chloro-N-(methoxymethyl)-6-oxoboranylaniline has a molecular weight of 496.63 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroaniline;2-chloro-N-(methoxymethyl)aniline;2-chloro-N-(methoxymethyl)-6-oxoboranylaniline is sourced from PubChem (CID 158410199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).