butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C16H22N2O2 — CID 153154771

IUPACbutyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCCCOC(=O)N1CC=C(c2ccc(N)cc2)CC1
InChIInChI=1S/C16H22N2O2/c1-2-3-12-20-16(19)18-10-8-14(9-11-18)13-4-6-15(17)7-5-13/h4-8H,2-3,9-12,17H2,1H3
InChIKeyWBEDMRZEWRJGIW-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.29
Rot. Bonds4

About butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 153154771) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID153154771
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Namebutyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCCCOC(=O)N1CC=C(c2ccc(N)cc2)CC1
InChIInChI=1S/C16H22N2O2/c1-2-3-12-20-16(19)18-10-8-14(9-11-18)13-4-6-15(17)7-5-13/h4-8H,2-3,9-12,17H2,1H3
InChIKeyWBEDMRZEWRJGIW-UHFFFAOYSA-N
XLogP3.29
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 153154771) is butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CCCCOC(=O)N1CC=C(c2ccc(N)cc2)CC1.
What is the InChIKey of butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is WBEDMRZEWRJGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-2-3-12-20-16(19)18-10-8-14(9-11-18)13-4-6-15(17)7-5-13/h4-8H,2-3,9-12,17H2,1H3.
What are the key properties of butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 153154771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).