N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylaniline

C22H22ClNO — CID 126124166

IUPACN-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylaniline
SMILESCc1ccc(COc2ccc(Cl)cc2CNc2cccc(C)c2)cc1
InChIInChI=1S/C22H22ClNO/c1-16-6-8-18(9-7-16)15-25-22-11-10-20(23)13-19(22)14-24-21-5-3-4-17(2)12-21/h3-13,24H,14-15H2,1-2H3
InChIKeyOVWSIGASQBHIKS-UHFFFAOYSA-N
MW351.88 g/mol
LogP6.15
Rot. Bonds6

About N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylaniline

N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylaniline (PubChem CID 126124166) has the molecular formula C22H22ClNO and a molecular weight of 351.88 g/mol. Its IUPAC name is N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylaniline.

Molecular Properties

Compound NameN-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylaniline
PubChem CID126124166
Molecular FormulaC22H22ClNO
Molecular Weight351.88 g/mol
Exact Mass351.14
IUPAC NameN-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylaniline
SMILESCc1ccc(COc2ccc(Cl)cc2CNc2cccc(C)c2)cc1
InChIInChI=1S/C22H22ClNO/c1-16-6-8-18(9-7-16)15-25-22-11-10-20(23)13-19(22)14-24-21-5-3-4-17(2)12-21/h3-13,24H,14-15H2,1-2H3
InChIKeyOVWSIGASQBHIKS-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-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline
CID 126123799
N-[[2-[(4-bromophenyl)methoxy]-5-chlorophenyl]methyl]aniline
CID 126116599
N-[[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-3-methylaniline
CID 126127595
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17055704
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine
CID 17055769
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 17055759
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
CID 17055768
N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126124035
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride
CID 17055758
3-chloro-N-[(2-methoxy-5-methylphenyl)methyl]aniline
CID 43408545
N-[(4-chlorophenyl)methyl]-3-methylaniline
CID 15533172
N-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline
CID 126116313

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylaniline?
The IUPAC name of N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylaniline (CID 126124166) is N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylaniline.
What is the SMILES notation for N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylaniline?
The canonical SMILES for N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylaniline is Cc1ccc(COc2ccc(Cl)cc2CNc2cccc(C)c2)cc1.
What is the InChIKey of N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylaniline?
The InChIKey is OVWSIGASQBHIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO/c1-16-6-8-18(9-7-16)15-25-22-11-10-20(23)13-19(22)14-24-21-5-3-4-17(2)12-21/h3-13,24H,14-15H2,1-2H3.
What are the key properties of N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylaniline?
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylaniline 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 N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylaniline is sourced from PubChem (CID 126124166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).