5-chloro-2-methyl-N-[[4-(2-phenylethoxy)phenyl]methyl]aniline

C22H22ClNO — CID 54798723

IUPAC5-chloro-2-methyl-N-[[4-(2-phenylethoxy)phenyl]methyl]aniline
SMILESCc1ccc(Cl)cc1NCc1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C22H22ClNO/c1-17-7-10-20(23)15-22(17)24-16-19-8-11-21(12-9-19)25-14-13-18-5-3-2-4-6-18/h2-12,15,24H,13-14,16H2,1H3
InChIKeyYHIYHLYBNXFWQH-UHFFFAOYSA-N
MW351.88 g/mol
LogP5.88
Rot. Bonds7

About 5-chloro-2-methyl-N-[[4-(2-phenylethoxy)phenyl]methyl]aniline

5-chloro-2-methyl-N-[[4-(2-phenylethoxy)phenyl]methyl]aniline (PubChem CID 54798723) has the molecular formula C22H22ClNO and a molecular weight of 351.88 g/mol. Its IUPAC name is 5-chloro-2-methyl-N-[[4-(2-phenylethoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Name5-chloro-2-methyl-N-[[4-(2-phenylethoxy)phenyl]methyl]aniline
PubChem CID54798723
Molecular FormulaC22H22ClNO
Molecular Weight351.88 g/mol
Exact Mass351.14
IUPAC Name5-chloro-2-methyl-N-[[4-(2-phenylethoxy)phenyl]methyl]aniline
SMILESCc1ccc(Cl)cc1NCc1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C22H22ClNO/c1-17-7-10-20(23)15-22(17)24-16-19-8-11-21(12-9-19)25-14-13-18-5-3-2-4-6-18/h2-12,15,24H,13-14,16H2,1H3
InChIKeyYHIYHLYBNXFWQH-UHFFFAOYSA-N
XLogP5.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.88
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 29052780
4-methyl-N-[[4-(2-phenylethoxy)phenyl]methyl]aniline
CID 54797347
N-[[4-(2-phenylethoxy)phenyl]methyl]-2-phenylmethoxyaniline
CID 54801515
5-chloro-2-methyl-N-[(3-methylphenyl)methyl]aniline
CID 28553559
5-chloro-N-[(3,5-dimethoxyphenyl)methyl]-2-methylaniline
CID 29040909
N-(5-chloro-2-methylphenyl)-2-[4-(2-methoxyethyl)phenoxy]acetamide
CID 8833683
N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline
CID 126127108
2,3-dimethyl-N-[[3-(2-phenylethoxy)phenyl]methyl]aniline
CID 54797823
N-[(3-aminophenyl)methyl]-5-chloro-2-methylaniline
CID 83960754
N-(4-butoxyphenyl)-N'-(5-chloro-2-methylphenyl)ethane-1,2-diamine
CID 54808319
N-[(2-butoxyphenyl)methyl]-5-chloro-2-methylaniline
CID 39432260
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline
CID 126117954

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-N-[[4-(2-phenylethoxy)phenyl]methyl]aniline?
The IUPAC name of 5-chloro-2-methyl-N-[[4-(2-phenylethoxy)phenyl]methyl]aniline (CID 54798723) is 5-chloro-2-methyl-N-[[4-(2-phenylethoxy)phenyl]methyl]aniline.
What is the SMILES notation for 5-chloro-2-methyl-N-[[4-(2-phenylethoxy)phenyl]methyl]aniline?
The canonical SMILES for 5-chloro-2-methyl-N-[[4-(2-phenylethoxy)phenyl]methyl]aniline is Cc1ccc(Cl)cc1NCc1ccc(OCCc2ccccc2)cc1.
What is the InChIKey of 5-chloro-2-methyl-N-[[4-(2-phenylethoxy)phenyl]methyl]aniline?
The InChIKey is YHIYHLYBNXFWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO/c1-17-7-10-20(23)15-22(17)24-16-19-8-11-21(12-9-19)25-14-13-18-5-3-2-4-6-18/h2-12,15,24H,13-14,16H2,1H3.
What are the key properties of 5-chloro-2-methyl-N-[[4-(2-phenylethoxy)phenyl]methyl]aniline?
5-chloro-2-methyl-N-[[4-(2-phenylethoxy)phenyl]methyl]aniline has a molecular weight of 351.88 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-N-[[4-(2-phenylethoxy)phenyl]methyl]aniline is sourced from PubChem (CID 54798723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).