4-[(4-aminophenyl)methyl]aniline;2-methyloxirane

C16H20N2O — CID 6455563

IUPAC4-[(4-aminophenyl)methyl]aniline;2-methyloxirane
SMILESCC1CO1.Nc1ccc(Cc2ccc(N)cc2)cc1
InChIInChI=1S/C13H14N2.C3H6O/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-3-2-4-3/h1-8H,9,14-15H2;3H,2H2,1H3
InChIKeySQFXHRJJKIOUDP-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.85
Rot. Bonds2

About 4-[(4-aminophenyl)methyl]aniline;2-methyloxirane

4-[(4-aminophenyl)methyl]aniline;2-methyloxirane (PubChem CID 6455563) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-[(4-aminophenyl)methyl]aniline;2-methyloxirane.

Molecular Properties

Compound Name4-[(4-aminophenyl)methyl]aniline;2-methyloxirane
PubChem CID6455563
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name4-[(4-aminophenyl)methyl]aniline;2-methyloxirane
SMILESCC1CO1.Nc1ccc(Cc2ccc(N)cc2)cc1
InChIInChI=1S/C13H14N2.C3H6O/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-3-2-4-3/h1-8H,9,14-15H2;3H,2H2,1H3
InChIKeySQFXHRJJKIOUDP-UHFFFAOYSA-N
XLogP2.85
TPSA64.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)methyl]aniline;2-methyloxirane?
The IUPAC name of 4-[(4-aminophenyl)methyl]aniline;2-methyloxirane (CID 6455563) is 4-[(4-aminophenyl)methyl]aniline;2-methyloxirane.
What is the SMILES notation for 4-[(4-aminophenyl)methyl]aniline;2-methyloxirane?
The canonical SMILES for 4-[(4-aminophenyl)methyl]aniline;2-methyloxirane is CC1CO1.Nc1ccc(Cc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[(4-aminophenyl)methyl]aniline;2-methyloxirane?
The InChIKey is SQFXHRJJKIOUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2.C3H6O/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-3-2-4-3/h1-8H,9,14-15H2;3H,2H2,1H3.
What are the key properties of 4-[(4-aminophenyl)methyl]aniline;2-methyloxirane?
4-[(4-aminophenyl)methyl]aniline;2-methyloxirane has a molecular weight of 256.35 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)methyl]aniline;2-methyloxirane is sourced from PubChem (CID 6455563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).