N-[(2-chlorophenyl)methyl]-4-(2-phenylethoxy)aniline

C21H20ClNO — CID 54800221

IUPACN-[(2-chlorophenyl)methyl]-4-(2-phenylethoxy)aniline
SMILESClc1ccccc1CNc1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C21H20ClNO/c22-21-9-5-4-8-18(21)16-23-19-10-12-20(13-11-19)24-15-14-17-6-2-1-3-7-17/h1-13,23H,14-16H2
InChIKeyJISASKDYJUAHGS-UHFFFAOYSA-N
MW337.85 g/mol
LogP5.57
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-4-(2-phenylethoxy)aniline

N-[(2-chlorophenyl)methyl]-4-(2-phenylethoxy)aniline (PubChem CID 54800221) has the molecular formula C21H20ClNO and a molecular weight of 337.85 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-(2-phenylethoxy)aniline.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-4-(2-phenylethoxy)aniline
PubChem CID54800221
Molecular FormulaC21H20ClNO
Molecular Weight337.85 g/mol
Exact Mass337.12
IUPAC NameN-[(2-chlorophenyl)methyl]-4-(2-phenylethoxy)aniline
SMILESClc1ccccc1CNc1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C21H20ClNO/c22-21-9-5-4-8-18(21)16-23-19-10-12-20(13-11-19)24-15-14-17-6-2-1-3-7-17/h1-13,23H,14-16H2
InChIKeyJISASKDYJUAHGS-UHFFFAOYSA-N
XLogP5.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.85
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-N-[(2-chlorophenyl)methyl]aniline
CID 54798799
N-[(2-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline
CID 43734126
N-[3-(2-chlorophenyl)propyl]-4-(3-phenylpropoxy)aniline
CID 54801149
N-[[2-(2-phenylethoxy)phenyl]methyl]-4-phenylmethoxyaniline
CID 54799401
4-methyl-N-[[4-(2-phenylethoxy)phenyl]methyl]aniline
CID 54797347
N-[(2-chlorophenyl)methyl]-N'-(4-propoxyphenyl)ethane-1,2-diamine
CID 54808219
3-[4-(2-phenylethoxy)anilino]propan-1-ol
CID 143523886
N-[4-[(2-chlorophenyl)methylamino]phenyl]-2-phenylacetamide
CID 112982542
N-[(2-chlorophenyl)methyl]-2-(4-phenylmethoxyanilino)acetamide
CID 54821696
4-[(2-chlorophenyl)methylamino]phenol
CID 18778398
N-[(2-chlorophenyl)methyl]-4-iodoaniline
CID 28878735
N-[2-(4-ethylphenoxy)ethyl]-4-(2-phenylethoxy)aniline
CID 54800211

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4-(2-phenylethoxy)aniline?
The IUPAC name of N-[(2-chlorophenyl)methyl]-4-(2-phenylethoxy)aniline (CID 54800221) is N-[(2-chlorophenyl)methyl]-4-(2-phenylethoxy)aniline.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-(2-phenylethoxy)aniline?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-(2-phenylethoxy)aniline is Clc1ccccc1CNc1ccc(OCCc2ccccc2)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-(2-phenylethoxy)aniline?
The InChIKey is JISASKDYJUAHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO/c22-21-9-5-4-8-18(21)16-23-19-10-12-20(13-11-19)24-15-14-17-6-2-1-3-7-17/h1-13,23H,14-16H2.
What are the key properties of N-[(2-chlorophenyl)methyl]-4-(2-phenylethoxy)aniline?
N-[(2-chlorophenyl)methyl]-4-(2-phenylethoxy)aniline has a molecular weight of 337.85 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-4-(2-phenylethoxy)aniline is sourced from PubChem (CID 54800221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).