N-benzyl-4-[4-(benzylamino)-3-ethoxyphenyl]-2-ethoxyaniline

C30H32N2O2 — CID 71722373

IUPACN-benzyl-4-[4-(benzylamino)-3-ethoxyphenyl]-2-ethoxyaniline
SMILESCCOc1cc(-c2ccc(NCc3ccccc3)c(OCC)c2)ccc1NCc1ccccc1
InChIInChI=1S/C30H32N2O2/c1-3-33-29-19-25(15-17-27(29)31-21-23-11-7-5-8-12-23)26-16-18-28(30(20-26)34-4-2)32-22-24-13-9-6-10-14-24/h5-20,31-32H,3-4,21-22H2,1-2H3
InChIKeyBWKFAAOPMLATHK-UHFFFAOYSA-N
MW452.60 g/mol
LogP7.38
Rot. Bonds11

About N-benzyl-4-[4-(benzylamino)-3-ethoxyphenyl]-2-ethoxyaniline

N-benzyl-4-[4-(benzylamino)-3-ethoxyphenyl]-2-ethoxyaniline (PubChem CID 71722373) has the molecular formula C30H32N2O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-benzyl-4-[4-(benzylamino)-3-ethoxyphenyl]-2-ethoxyaniline.

Molecular Properties

Compound NameN-benzyl-4-[4-(benzylamino)-3-ethoxyphenyl]-2-ethoxyaniline
PubChem CID71722373
Molecular FormulaC30H32N2O2
Molecular Weight452.60 g/mol
Exact Mass452.25
IUPAC NameN-benzyl-4-[4-(benzylamino)-3-ethoxyphenyl]-2-ethoxyaniline
SMILESCCOc1cc(-c2ccc(NCc3ccccc3)c(OCC)c2)ccc1NCc1ccccc1
InChIInChI=1S/C30H32N2O2/c1-3-33-29-19-25(15-17-27(29)31-21-23-11-7-5-8-12-23)26-16-18-28(30(20-26)34-4-2)32-22-24-13-9-6-10-14-24/h5-20,31-32H,3-4,21-22H2,1-2H3
InChIKeyBWKFAAOPMLATHK-UHFFFAOYSA-N
XLogP7.38
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(benzylamino)-2,5-diethoxybenzenediazonium chloride
CID 21441178
N-benzyl-2-(2-methoxyethoxy)-4-methylaniline
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3-[(2-ethoxyanilino)methyl]benzoic acid
CID 82096099
3-[(2-ethoxy-4-methylanilino)methyl]phenol
CID 54864734
N-benzyl-2-methoxy-4-methylaniline
CID 54865649
2-ethoxy-N-[(2-ethoxyphenyl)methyl]-4-methylaniline
CID 60935397
N-[(3,5-difluorophenyl)methyl]-2-ethoxy-4-methylaniline
CID 106528416
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methoxyaniline
CID 28612218
3-[(2-ethoxy-4-fluoroanilino)methyl]benzonitrile
CID 43730072
4-[2-(benzylamino)pyrimidin-5-yl]-N-(2-ethoxyphenyl)benzamide
CID 53108666
2-ethoxy-4-methyl-N-[(6-methyl-3-pyridinyl)methyl]aniline
CID 104756640
2-ethoxy-4-methyl-N-(thiophen-3-ylmethyl)aniline
CID 54864631

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[4-(benzylamino)-3-ethoxyphenyl]-2-ethoxyaniline?
The IUPAC name of N-benzyl-4-[4-(benzylamino)-3-ethoxyphenyl]-2-ethoxyaniline (CID 71722373) is N-benzyl-4-[4-(benzylamino)-3-ethoxyphenyl]-2-ethoxyaniline.
What is the SMILES notation for N-benzyl-4-[4-(benzylamino)-3-ethoxyphenyl]-2-ethoxyaniline?
The canonical SMILES for N-benzyl-4-[4-(benzylamino)-3-ethoxyphenyl]-2-ethoxyaniline is CCOc1cc(-c2ccc(NCc3ccccc3)c(OCC)c2)ccc1NCc1ccccc1.
What is the InChIKey of N-benzyl-4-[4-(benzylamino)-3-ethoxyphenyl]-2-ethoxyaniline?
The InChIKey is BWKFAAOPMLATHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2/c1-3-33-29-19-25(15-17-27(29)31-21-23-11-7-5-8-12-23)26-16-18-28(30(20-26)34-4-2)32-22-24-13-9-6-10-14-24/h5-20,31-32H,3-4,21-22H2,1-2H3.
What are the key properties of N-benzyl-4-[4-(benzylamino)-3-ethoxyphenyl]-2-ethoxyaniline?
N-benzyl-4-[4-(benzylamino)-3-ethoxyphenyl]-2-ethoxyaniline has a molecular weight of 452.60 g/mol, XLogP of 7.38, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[4-(benzylamino)-3-ethoxyphenyl]-2-ethoxyaniline is sourced from PubChem (CID 71722373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).