4-[[4-(2-aminoethoxy)-2-methylphenyl]methyl]aniline

C16H20N2O — CID 118429005

IUPAC4-[[4-(2-aminoethoxy)-2-methylphenyl]methyl]aniline
SMILESCc1cc(OCCN)ccc1Cc1ccc(N)cc1
InChIInChI=1S/C16H20N2O/c1-12-10-16(19-9-8-17)7-4-14(12)11-13-2-5-15(18)6-3-13/h2-7,10H,8-9,11,17-18H2,1H3
InChIKeyDKKXITDVHTUHMM-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.51
Rot. Bonds5

About 4-[[4-(2-aminoethoxy)-2-methylphenyl]methyl]aniline

4-[[4-(2-aminoethoxy)-2-methylphenyl]methyl]aniline (PubChem CID 118429005) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-[[4-(2-aminoethoxy)-2-methylphenyl]methyl]aniline.

Molecular Properties

Compound Name4-[[4-(2-aminoethoxy)-2-methylphenyl]methyl]aniline
PubChem CID118429005
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name4-[[4-(2-aminoethoxy)-2-methylphenyl]methyl]aniline
SMILESCc1cc(OCCN)ccc1Cc1ccc(N)cc1
InChIInChI=1S/C16H20N2O/c1-12-10-16(19-9-8-17)7-4-14(12)11-13-2-5-15(18)6-3-13/h2-7,10H,8-9,11,17-18H2,1H3
InChIKeyDKKXITDVHTUHMM-UHFFFAOYSA-N
XLogP2.51
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-aminoethoxy)-2-methylphenyl]methyl]aniline?
The IUPAC name of 4-[[4-(2-aminoethoxy)-2-methylphenyl]methyl]aniline (CID 118429005) is 4-[[4-(2-aminoethoxy)-2-methylphenyl]methyl]aniline.
What is the SMILES notation for 4-[[4-(2-aminoethoxy)-2-methylphenyl]methyl]aniline?
The canonical SMILES for 4-[[4-(2-aminoethoxy)-2-methylphenyl]methyl]aniline is Cc1cc(OCCN)ccc1Cc1ccc(N)cc1.
What is the InChIKey of 4-[[4-(2-aminoethoxy)-2-methylphenyl]methyl]aniline?
The InChIKey is DKKXITDVHTUHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-12-10-16(19-9-8-17)7-4-14(12)11-13-2-5-15(18)6-3-13/h2-7,10H,8-9,11,17-18H2,1H3.
What are the key properties of 4-[[4-(2-aminoethoxy)-2-methylphenyl]methyl]aniline?
4-[[4-(2-aminoethoxy)-2-methylphenyl]methyl]aniline has a molecular weight of 256.35 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-aminoethoxy)-2-methylphenyl]methyl]aniline is sourced from PubChem (CID 118429005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).