5-(aminomethyl)-2-propan-2-yloxy-4-[1-(2,2,2-trichloroethyl)-3,6-dihydro-2H-pyridin-4-yl]aniline

C17H24Cl3N3O — CID 174974543

IUPAC5-(aminomethyl)-2-propan-2-yloxy-4-[1-(2,2,2-trichloroethyl)-3,6-dihydro-2H-pyridin-4-yl]aniline
SMILESCC(C)Oc1cc(C2=CCN(CC(Cl)(Cl)Cl)CC2)c(CN)cc1N
InChIInChI=1S/C17H24Cl3N3O/c1-11(2)24-16-8-14(13(9-21)7-15(16)22)12-3-5-23(6-4-12)10-17(18,19)20/h3,7-8,11H,4-6,9-10,21-22H2,1-2H3
InChIKeyRJBYBXMYKAONDV-UHFFFAOYSA-N
MW392.76 g/mol
LogP3.97
Rot. Bonds5

About 5-(aminomethyl)-2-propan-2-yloxy-4-[1-(2,2,2-trichloroethyl)-3,6-dihydro-2H-pyridin-4-yl]aniline

5-(aminomethyl)-2-propan-2-yloxy-4-[1-(2,2,2-trichloroethyl)-3,6-dihydro-2H-pyridin-4-yl]aniline (PubChem CID 174974543) has the molecular formula C17H24Cl3N3O and a molecular weight of 392.76 g/mol. Its IUPAC name is 5-(aminomethyl)-2-propan-2-yloxy-4-[1-(2,2,2-trichloroethyl)-3,6-dihydro-2H-pyridin-4-yl]aniline.

Molecular Properties

Compound Name5-(aminomethyl)-2-propan-2-yloxy-4-[1-(2,2,2-trichloroethyl)-3,6-dihydro-2H-pyridin-4-yl]aniline
PubChem CID174974543
Molecular FormulaC17H24Cl3N3O
Molecular Weight392.76 g/mol
Exact Mass391.10
IUPAC Name5-(aminomethyl)-2-propan-2-yloxy-4-[1-(2,2,2-trichloroethyl)-3,6-dihydro-2H-pyridin-4-yl]aniline
SMILESCC(C)Oc1cc(C2=CCN(CC(Cl)(Cl)Cl)CC2)c(CN)cc1N
InChIInChI=1S/C17H24Cl3N3O/c1-11(2)24-16-8-14(13(9-21)7-15(16)22)12-3-5-23(6-4-12)10-17(18,19)20/h3,7-8,11H,4-6,9-10,21-22H2,1-2H3
InChIKeyRJBYBXMYKAONDV-UHFFFAOYSA-N
XLogP3.97
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.76
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(aminomethyl)-2-propan-2-yloxy-4-[1-(2,2,2-trichloroethyl)-3,6-dihydro-2H-pyridin-4-yl]aniline 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 5-(aminomethyl)-2-propan-2-yloxy-4-[1-(2,2,2-trichloroethyl)-3,6-dihydro-2H-pyridin-4-yl]aniline?
The IUPAC name of 5-(aminomethyl)-2-propan-2-yloxy-4-[1-(2,2,2-trichloroethyl)-3,6-dihydro-2H-pyridin-4-yl]aniline (CID 174974543) is 5-(aminomethyl)-2-propan-2-yloxy-4-[1-(2,2,2-trichloroethyl)-3,6-dihydro-2H-pyridin-4-yl]aniline.
What is the SMILES notation for 5-(aminomethyl)-2-propan-2-yloxy-4-[1-(2,2,2-trichloroethyl)-3,6-dihydro-2H-pyridin-4-yl]aniline?
The canonical SMILES for 5-(aminomethyl)-2-propan-2-yloxy-4-[1-(2,2,2-trichloroethyl)-3,6-dihydro-2H-pyridin-4-yl]aniline is CC(C)Oc1cc(C2=CCN(CC(Cl)(Cl)Cl)CC2)c(CN)cc1N.
What is the InChIKey of 5-(aminomethyl)-2-propan-2-yloxy-4-[1-(2,2,2-trichloroethyl)-3,6-dihydro-2H-pyridin-4-yl]aniline?
The InChIKey is RJBYBXMYKAONDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl3N3O/c1-11(2)24-16-8-14(13(9-21)7-15(16)22)12-3-5-23(6-4-12)10-17(18,19)20/h3,7-8,11H,4-6,9-10,21-22H2,1-2H3.
What are the key properties of 5-(aminomethyl)-2-propan-2-yloxy-4-[1-(2,2,2-trichloroethyl)-3,6-dihydro-2H-pyridin-4-yl]aniline?
5-(aminomethyl)-2-propan-2-yloxy-4-[1-(2,2,2-trichloroethyl)-3,6-dihydro-2H-pyridin-4-yl]aniline has a molecular weight of 392.76 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-propan-2-yloxy-4-[1-(2,2,2-trichloroethyl)-3,6-dihydro-2H-pyridin-4-yl]aniline is sourced from PubChem (CID 174974543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).