3-chloro-2-[4-[(3-chloroanilino)methyl]phenoxy]aniline

C19H16Cl2N2O — CID 155545085

IUPAC3-chloro-2-[4-[(3-chloroanilino)methyl]phenoxy]aniline
SMILESNc1cccc(Cl)c1Oc1ccc(CNc2cccc(Cl)c2)cc1
InChIInChI=1S/C19H16Cl2N2O/c20-14-3-1-4-15(11-14)23-12-13-7-9-16(10-8-13)24-19-17(21)5-2-6-18(19)22/h1-11,23H,12,22H2
InChIKeyWNKMKPQNJAKEGI-UHFFFAOYSA-N
MW359.26 g/mol
LogP5.98
Rot. Bonds5

About 3-chloro-2-[4-[(3-chloroanilino)methyl]phenoxy]aniline

3-chloro-2-[4-[(3-chloroanilino)methyl]phenoxy]aniline (PubChem CID 155545085) has the molecular formula C19H16Cl2N2O and a molecular weight of 359.26 g/mol. Its IUPAC name is 3-chloro-2-[4-[(3-chloroanilino)methyl]phenoxy]aniline.

Molecular Properties

Compound Name3-chloro-2-[4-[(3-chloroanilino)methyl]phenoxy]aniline
PubChem CID155545085
Molecular FormulaC19H16Cl2N2O
Molecular Weight359.26 g/mol
Exact Mass358.06
IUPAC Name3-chloro-2-[4-[(3-chloroanilino)methyl]phenoxy]aniline
SMILESNc1cccc(Cl)c1Oc1ccc(CNc2cccc(Cl)c2)cc1
InChIInChI=1S/C19H16Cl2N2O/c20-14-3-1-4-15(11-14)23-12-13-7-9-16(10-8-13)24-19-17(21)5-2-6-18(19)22/h1-11,23H,12,22H2
InChIKeyWNKMKPQNJAKEGI-UHFFFAOYSA-N
XLogP5.98
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.26
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-[4-[(3,5-dichloroanilino)methyl]phenoxy]aniline
CID 155539893
3-[[4-(2-amino-6-chlorophenoxy)phenyl]methylamino]phenol
CID 155556671
3-chloro-N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]aniline
CID 82538574
3-chloro-N-[(4-propoxyphenyl)methyl]aniline
CID 29296989
3-chloro-N-[(4-iodophenyl)methyl]aniline
CID 65477156
3-chloro-2-(3,5-dimethylphenoxy)aniline
CID 26189205
3-chloro-2-(2,5-dichlorophenoxy)aniline
CID 29030363
N-[(3-butoxyphenyl)methyl]-3-chloroaniline
CID 39394943
N-(2-aminophenyl)-3-[4-[(3-chloroanilino)methyl]phenyl]prop-2-enamide
CID 66893901
3-chloro-N-[(3-propoxyphenyl)methyl]aniline
CID 39375106
N,N'-bis(3-chlorophenyl)ethane-1,2-diamine
CID 14274750
3,5-dichloro-N-[(4-methoxyphenyl)methyl]aniline
CID 23994439

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[4-[(3-chloroanilino)methyl]phenoxy]aniline?
The IUPAC name of 3-chloro-2-[4-[(3-chloroanilino)methyl]phenoxy]aniline (CID 155545085) is 3-chloro-2-[4-[(3-chloroanilino)methyl]phenoxy]aniline.
What is the SMILES notation for 3-chloro-2-[4-[(3-chloroanilino)methyl]phenoxy]aniline?
The canonical SMILES for 3-chloro-2-[4-[(3-chloroanilino)methyl]phenoxy]aniline is Nc1cccc(Cl)c1Oc1ccc(CNc2cccc(Cl)c2)cc1.
What is the InChIKey of 3-chloro-2-[4-[(3-chloroanilino)methyl]phenoxy]aniline?
The InChIKey is WNKMKPQNJAKEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O/c20-14-3-1-4-15(11-14)23-12-13-7-9-16(10-8-13)24-19-17(21)5-2-6-18(19)22/h1-11,23H,12,22H2.
What are the key properties of 3-chloro-2-[4-[(3-chloroanilino)methyl]phenoxy]aniline?
3-chloro-2-[4-[(3-chloroanilino)methyl]phenoxy]aniline has a molecular weight of 359.26 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[4-[(3-chloroanilino)methyl]phenoxy]aniline is sourced from PubChem (CID 155545085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).