N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-4-ethylaniline

C20H26BrNO2 — CID 126120288

IUPACN-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-4-ethylaniline
SMILESCCCOc1c(Br)cc(CNc2ccc(CC)cc2)cc1OCC
InChIInChI=1S/C20H26BrNO2/c1-4-11-24-20-18(21)12-16(13-19(20)23-6-3)14-22-17-9-7-15(5-2)8-10-17/h7-10,12-13,22H,4-6,11,14H2,1-3H3
InChIKeyOZTPXIBAZGQOGS-UHFFFAOYSA-N
MW392.34 g/mol
LogP5.81
Rot. Bonds9

About N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-4-ethylaniline

N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-4-ethylaniline (PubChem CID 126120288) has the molecular formula C20H26BrNO2 and a molecular weight of 392.34 g/mol. Its IUPAC name is N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-4-ethylaniline.

Molecular Properties

Compound NameN-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-4-ethylaniline
PubChem CID126120288
Molecular FormulaC20H26BrNO2
Molecular Weight392.34 g/mol
Exact Mass391.11
IUPAC NameN-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-4-ethylaniline
SMILESCCCOc1c(Br)cc(CNc2ccc(CC)cc2)cc1OCC
InChIInChI=1S/C20H26BrNO2/c1-4-11-24-20-18(21)12-16(13-19(20)23-6-3)14-22-17-9-7-15(5-2)8-10-17/h7-10,12-13,22H,4-6,11,14H2,1-3H3
InChIKeyOZTPXIBAZGQOGS-UHFFFAOYSA-N
XLogP5.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.34
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-ethylaniline
CID 43764278
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline
CID 126128844
N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylmethanamine
CID 29226744
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-4-ethylaniline
CID 126127441
N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine
CID 2217249
N-[(3-ethoxy-5-iodo-4-propoxyphenyl)methyl]-4-fluoroaniline
CID 126207922
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-ethylaniline
CID 126124834
(2S)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylamino]butan-1-ol
CID 29226823
4-ethoxy-N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline
CID 126126988
N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126122993
4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylamino]benzoic acid
CID 1017387
2-[2-bromo-4-[(4-bromoanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539484

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-4-ethylaniline?
The IUPAC name of N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-4-ethylaniline (CID 126120288) is N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-4-ethylaniline.
What is the SMILES notation for N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-4-ethylaniline?
The canonical SMILES for N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-4-ethylaniline is CCCOc1c(Br)cc(CNc2ccc(CC)cc2)cc1OCC.
What is the InChIKey of N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-4-ethylaniline?
The InChIKey is OZTPXIBAZGQOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrNO2/c1-4-11-24-20-18(21)12-16(13-19(20)23-6-3)14-22-17-9-7-15(5-2)8-10-17/h7-10,12-13,22H,4-6,11,14H2,1-3H3.
What are the key properties of N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-4-ethylaniline?
N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-4-ethylaniline has a molecular weight of 392.34 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-4-ethylaniline is sourced from PubChem (CID 126120288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).