N-[(4-aminophenyl)methyl]oxan-4-amine

C12H18N2O — CID 115212399

IUPACN-[(4-aminophenyl)methyl]oxan-4-amine
SMILESNc1ccc(CNC2CCOCC2)cc1
InChIInChI=1S/C12H18N2O/c13-11-3-1-10(2-4-11)9-14-12-5-7-15-8-6-12/h1-4,12,14H,5-9,13H2
InChIKeyQWEHMFGXIYYLBI-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.54
Rot. Bonds3

About N-[(4-aminophenyl)methyl]oxan-4-amine

N-[(4-aminophenyl)methyl]oxan-4-amine (PubChem CID 115212399) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]oxan-4-amine.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]oxan-4-amine
PubChem CID115212399
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC NameN-[(4-aminophenyl)methyl]oxan-4-amine
SMILESNc1ccc(CNC2CCOCC2)cc1
InChIInChI=1S/C12H18N2O/c13-11-3-1-10(2-4-11)9-14-12-5-7-15-8-6-12/h1-4,12,14H,5-9,13H2
InChIKeyQWEHMFGXIYYLBI-UHFFFAOYSA-N
XLogP1.54
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.54
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 N-[(4-aminophenyl)methyl]oxan-4-amine?
The IUPAC name of N-[(4-aminophenyl)methyl]oxan-4-amine (CID 115212399) is N-[(4-aminophenyl)methyl]oxan-4-amine.
What is the SMILES notation for N-[(4-aminophenyl)methyl]oxan-4-amine?
The canonical SMILES for N-[(4-aminophenyl)methyl]oxan-4-amine is Nc1ccc(CNC2CCOCC2)cc1.
What is the InChIKey of N-[(4-aminophenyl)methyl]oxan-4-amine?
The InChIKey is QWEHMFGXIYYLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c13-11-3-1-10(2-4-11)9-14-12-5-7-15-8-6-12/h1-4,12,14H,5-9,13H2.
What are the key properties of N-[(4-aminophenyl)methyl]oxan-4-amine?
N-[(4-aminophenyl)methyl]oxan-4-amine has a molecular weight of 206.29 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]oxan-4-amine is sourced from PubChem (CID 115212399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).