3-chloro-2-methyl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]aniline

C22H22ClNO — CID 126127986

IUPAC3-chloro-2-methyl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
SMILESCc1ccc(COc2cccc(CNc3cccc(Cl)c3C)c2)cc1
InChIInChI=1S/C22H22ClNO/c1-16-9-11-18(12-10-16)15-25-20-6-3-5-19(13-20)14-24-22-8-4-7-21(23)17(22)2/h3-13,24H,14-15H2,1-2H3
InChIKeyVPRVDYXQRMFAQI-UHFFFAOYSA-N
MW351.88 g/mol
LogP6.15
Rot. Bonds6

About 3-chloro-2-methyl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]aniline

3-chloro-2-methyl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]aniline (PubChem CID 126127986) has the molecular formula C22H22ClNO and a molecular weight of 351.88 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
PubChem CID126127986
Molecular FormulaC22H22ClNO
Molecular Weight351.88 g/mol
Exact Mass351.14
IUPAC Name3-chloro-2-methyl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
SMILESCc1ccc(COc2cccc(CNc3cccc(Cl)c3C)c2)cc1
InChIInChI=1S/C22H22ClNO/c1-16-9-11-18(12-10-16)15-25-20-6-3-5-19(13-20)14-24-22-8-4-7-21(23)17(22)2/h3-13,24H,14-15H2,1-2H3
InChIKeyVPRVDYXQRMFAQI-UHFFFAOYSA-N
XLogP6.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.88
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-butoxyphenyl)methyl]-3-chloro-2-methylaniline
CID 39432297
3-chloro-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126118289
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 23795626
3-chloro-N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125043
3-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126128041
3-chloro-2-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126121846
4-ethoxy-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126128892
2-methyl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 17210985
2-(4-chlorophenyl)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine
CID 17208702
N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline
CID 126127108
3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17059349
1-chloro-3-[(4-methylphenyl)methoxy]benzene
CID 60627875

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]aniline?
The IUPAC name of 3-chloro-2-methyl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]aniline (CID 126127986) is 3-chloro-2-methyl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]aniline.
What is the SMILES notation for 3-chloro-2-methyl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]aniline?
The canonical SMILES for 3-chloro-2-methyl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]aniline is Cc1ccc(COc2cccc(CNc3cccc(Cl)c3C)c2)cc1.
What is the InChIKey of 3-chloro-2-methyl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]aniline?
The InChIKey is VPRVDYXQRMFAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO/c1-16-9-11-18(12-10-16)15-25-20-6-3-5-19(13-20)14-24-22-8-4-7-21(23)17(22)2/h3-13,24H,14-15H2,1-2H3.
What are the key properties of 3-chloro-2-methyl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]aniline?
3-chloro-2-methyl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]aniline has a molecular weight of 351.88 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]aniline is sourced from PubChem (CID 126127986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).