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

C25H28ClNO2 — CID 126122735

IUPACN-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-ethylaniline
SMILESCCOc1cc(CNc2ccccc2CC)cc(Cl)c1OCc1ccc(C)cc1
InChIInChI=1S/C25H28ClNO2/c1-4-21-8-6-7-9-23(21)27-16-20-14-22(26)25(24(15-20)28-5-2)29-17-19-12-10-18(3)11-13-19/h6-15,27H,4-5,16-17H2,1-3H3
InChIKeyNQRPHIGGNFTFFX-UHFFFAOYSA-N
MW409.96 g/mol
LogP6.80
Rot. Bonds9

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

N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-ethylaniline (PubChem CID 126122735) has the molecular formula C25H28ClNO2 and a molecular weight of 409.96 g/mol. Its IUPAC name is N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-ethylaniline.

Molecular Properties

Compound NameN-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-ethylaniline
PubChem CID126122735
Molecular FormulaC25H28ClNO2
Molecular Weight409.96 g/mol
Exact Mass409.18
IUPAC NameN-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-ethylaniline
SMILESCCOc1cc(CNc2ccccc2CC)cc(Cl)c1OCc1ccc(C)cc1
InChIInChI=1S/C25H28ClNO2/c1-4-21-8-6-7-9-23(21)27-16-20-14-22(26)25(24(15-20)28-5-2)29-17-19-12-10-18(3)11-13-19/h6-15,27H,4-5,16-17H2,1-3H3
InChIKeyNQRPHIGGNFTFFX-UHFFFAOYSA-N
XLogP6.80
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.96
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-ethylaniline
CID 126121101
5-chloro-N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126118360
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-2-ethylaniline
CID 126121520
N-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methyl]-2-ethylaniline
CID 126120263
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 17055417
N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methyl]-4-methylaniline
CID 126120752
N-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126123609
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 4723990
3-chloro-N-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2-methylaniline
CID 126117260
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 17207465
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17055460
3-chloro-N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125043

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-ethylaniline?
The IUPAC name of N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-ethylaniline (CID 126122735) is N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-ethylaniline.
What is the SMILES notation for N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-ethylaniline?
The canonical SMILES for N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-ethylaniline is CCOc1cc(CNc2ccccc2CC)cc(Cl)c1OCc1ccc(C)cc1.
What is the InChIKey of N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-ethylaniline?
The InChIKey is NQRPHIGGNFTFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO2/c1-4-21-8-6-7-9-23(21)27-16-20-14-22(26)25(24(15-20)28-5-2)29-17-19-12-10-18(3)11-13-19/h6-15,27H,4-5,16-17H2,1-3H3.
What are the key properties of N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-ethylaniline?
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-ethylaniline has a molecular weight of 409.96 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-ethylaniline is sourced from PubChem (CID 126122735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).