2-[[4-(4-ethylphenyl)phenoxy]methyl]benzene-1,4-diamine

C21H22N2O — CID 58289288

IUPAC2-[[4-(4-ethylphenyl)phenoxy]methyl]benzene-1,4-diamine
SMILESCCc1ccc(-c2ccc(OCc3cc(N)ccc3N)cc2)cc1
InChIInChI=1S/C21H22N2O/c1-2-15-3-5-16(6-4-15)17-7-10-20(11-8-17)24-14-18-13-19(22)9-12-21(18)23/h3-13H,2,14,22-23H2,1H3
InChIKeyZVNNAMSKWJWOGD-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.66
Rot. Bonds5

About 2-[[4-(4-ethylphenyl)phenoxy]methyl]benzene-1,4-diamine

2-[[4-(4-ethylphenyl)phenoxy]methyl]benzene-1,4-diamine (PubChem CID 58289288) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-[[4-(4-ethylphenyl)phenoxy]methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-[[4-(4-ethylphenyl)phenoxy]methyl]benzene-1,4-diamine
PubChem CID58289288
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name2-[[4-(4-ethylphenyl)phenoxy]methyl]benzene-1,4-diamine
SMILESCCc1ccc(-c2ccc(OCc3cc(N)ccc3N)cc2)cc1
InChIInChI=1S/C21H22N2O/c1-2-15-3-5-16(6-4-15)17-7-10-20(11-8-17)24-14-18-13-19(22)9-12-21(18)23/h3-13H,2,14,22-23H2,1H3
InChIKeyZVNNAMSKWJWOGD-UHFFFAOYSA-N
XLogP4.66
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-[(4-propylphenoxy)methyl]aniline
CID 62548026
4-chloro-3-[(4-propylphenoxy)methyl]aniline
CID 55191486
3-[(4-ethylphenoxy)methyl]-2-methylaniline
CID 43509295
4-[4-[(4-aminophenoxy)methyl]phenyl]aniline;ethane;formic acid
CID 145159200
4-[(4-butylphenoxy)methyl]-3-fluoroaniline
CID 115492298
[4-[(4-ethylphenoxy)methyl]-3-propylphenyl]methanamine
CID 170299721
2-[(2,4-diaminophenoxy)methyl]benzene-1,4-diamine
CID 57055937
2-[4-[(5-ethyl-2-methoxyphenyl)methoxy]phenyl]ethanamine
CID 82353294
3-bromo-4-[[4-(2-methoxyethyl)phenoxy]methyl]aniline
CID 60790726
[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methanamine
CID 62018565
4-(4-aminophenyl)-2-propylaniline
CID 67866626
4-[(4-butylphenoxy)methyl]aniline
CID 115492301

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethylphenyl)phenoxy]methyl]benzene-1,4-diamine?
The IUPAC name of 2-[[4-(4-ethylphenyl)phenoxy]methyl]benzene-1,4-diamine (CID 58289288) is 2-[[4-(4-ethylphenyl)phenoxy]methyl]benzene-1,4-diamine.
What is the SMILES notation for 2-[[4-(4-ethylphenyl)phenoxy]methyl]benzene-1,4-diamine?
The canonical SMILES for 2-[[4-(4-ethylphenyl)phenoxy]methyl]benzene-1,4-diamine is CCc1ccc(-c2ccc(OCc3cc(N)ccc3N)cc2)cc1.
What is the InChIKey of 2-[[4-(4-ethylphenyl)phenoxy]methyl]benzene-1,4-diamine?
The InChIKey is ZVNNAMSKWJWOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c1-2-15-3-5-16(6-4-15)17-7-10-20(11-8-17)24-14-18-13-19(22)9-12-21(18)23/h3-13H,2,14,22-23H2,1H3.
What are the key properties of 2-[[4-(4-ethylphenyl)phenoxy]methyl]benzene-1,4-diamine?
2-[[4-(4-ethylphenyl)phenoxy]methyl]benzene-1,4-diamine has a molecular weight of 318.42 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethylphenyl)phenoxy]methyl]benzene-1,4-diamine is sourced from PubChem (CID 58289288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).