2-[4-(4-isocyanophenoxy)phenyl]cyclopropan-1-amine

C16H14N2O — CID 59628025

IUPAC2-[4-(4-isocyanophenoxy)phenyl]cyclopropan-1-amine
SMILES[C-]#[N+]c1ccc(Oc2ccc(C3CC3N)cc2)cc1
InChIInChI=1S/C16H14N2O/c1-18-12-4-8-14(9-5-12)19-13-6-2-11(3-7-13)15-10-16(15)17/h2-9,15-16H,10,17H2
InChIKeyRMAVESOUFDIKDC-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.84
Rot. Bonds3

About 2-[4-(4-isocyanophenoxy)phenyl]cyclopropan-1-amine

2-[4-(4-isocyanophenoxy)phenyl]cyclopropan-1-amine (PubChem CID 59628025) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[4-(4-isocyanophenoxy)phenyl]cyclopropan-1-amine.

Molecular Properties

Compound Name2-[4-(4-isocyanophenoxy)phenyl]cyclopropan-1-amine
PubChem CID59628025
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name2-[4-(4-isocyanophenoxy)phenyl]cyclopropan-1-amine
SMILES[C-]#[N+]c1ccc(Oc2ccc(C3CC3N)cc2)cc1
InChIInChI=1S/C16H14N2O/c1-18-12-4-8-14(9-5-12)19-13-6-2-11(3-7-13)15-10-16(15)17/h2-9,15-16H,10,17H2
InChIKeyRMAVESOUFDIKDC-UHFFFAOYSA-N
XLogP3.84
TPSA39.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-(4-isocyanophenoxy)phenyl]cyclopropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-isocyanophenoxy)phenyl]cyclopropan-1-amine?
The IUPAC name of 2-[4-(4-isocyanophenoxy)phenyl]cyclopropan-1-amine (CID 59628025) is 2-[4-(4-isocyanophenoxy)phenyl]cyclopropan-1-amine.
What is the SMILES notation for 2-[4-(4-isocyanophenoxy)phenyl]cyclopropan-1-amine?
The canonical SMILES for 2-[4-(4-isocyanophenoxy)phenyl]cyclopropan-1-amine is [C-]#[N+]c1ccc(Oc2ccc(C3CC3N)cc2)cc1.
What is the InChIKey of 2-[4-(4-isocyanophenoxy)phenyl]cyclopropan-1-amine?
The InChIKey is RMAVESOUFDIKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O/c1-18-12-4-8-14(9-5-12)19-13-6-2-11(3-7-13)15-10-16(15)17/h2-9,15-16H,10,17H2.
What are the key properties of 2-[4-(4-isocyanophenoxy)phenyl]cyclopropan-1-amine?
2-[4-(4-isocyanophenoxy)phenyl]cyclopropan-1-amine has a molecular weight of 250.30 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-isocyanophenoxy)phenyl]cyclopropan-1-amine is sourced from PubChem (CID 59628025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).