N-[[4-[4-(4-chlorobutoxy)phenyl]oxan-4-yl]methyl]pyridin-2-amine

C21H27ClN2O2 — CID 68576502

IUPACN-[[4-[4-(4-chlorobutoxy)phenyl]oxan-4-yl]methyl]pyridin-2-amine
SMILESClCCCCOc1ccc(C2(CNc3ccccn3)CCOCC2)cc1
InChIInChI=1S/C21H27ClN2O2/c22-12-2-4-14-26-19-8-6-18(7-9-19)21(10-15-25-16-11-21)17-24-20-5-1-3-13-23-20/h1,3,5-9,13H,2,4,10-12,14-17H2,(H,23,24)
InChIKeyKFDVRLJEKQZDQB-UHFFFAOYSA-N
MW374.91 g/mol
LogP4.64
Rot. Bonds9

About N-[[4-[4-(4-chlorobutoxy)phenyl]oxan-4-yl]methyl]pyridin-2-amine

N-[[4-[4-(4-chlorobutoxy)phenyl]oxan-4-yl]methyl]pyridin-2-amine (PubChem CID 68576502) has the molecular formula C21H27ClN2O2 and a molecular weight of 374.91 g/mol. Its IUPAC name is N-[[4-[4-(4-chlorobutoxy)phenyl]oxan-4-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[[4-[4-(4-chlorobutoxy)phenyl]oxan-4-yl]methyl]pyridin-2-amine
PubChem CID68576502
Molecular FormulaC21H27ClN2O2
Molecular Weight374.91 g/mol
Exact Mass374.18
IUPAC NameN-[[4-[4-(4-chlorobutoxy)phenyl]oxan-4-yl]methyl]pyridin-2-amine
SMILESClCCCCOc1ccc(C2(CNc3ccccn3)CCOCC2)cc1
InChIInChI=1S/C21H27ClN2O2/c22-12-2-4-14-26-19-8-6-18(7-9-19)21(10-15-25-16-11-21)17-24-20-5-1-3-13-23-20/h1,3,5-9,13H,2,4,10-12,14-17H2,(H,23,24)
InChIKeyKFDVRLJEKQZDQB-UHFFFAOYSA-N
XLogP4.64
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.91
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[4-[4-(4-chlorobutoxy)phenyl]oxan-4-yl]methyl]pyridin-2-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 N-[[4-[4-(4-chlorobutoxy)phenyl]oxan-4-yl]methyl]pyridin-2-amine?
The IUPAC name of N-[[4-[4-(4-chlorobutoxy)phenyl]oxan-4-yl]methyl]pyridin-2-amine (CID 68576502) is N-[[4-[4-(4-chlorobutoxy)phenyl]oxan-4-yl]methyl]pyridin-2-amine.
What is the SMILES notation for N-[[4-[4-(4-chlorobutoxy)phenyl]oxan-4-yl]methyl]pyridin-2-amine?
The canonical SMILES for N-[[4-[4-(4-chlorobutoxy)phenyl]oxan-4-yl]methyl]pyridin-2-amine is ClCCCCOc1ccc(C2(CNc3ccccn3)CCOCC2)cc1.
What is the InChIKey of N-[[4-[4-(4-chlorobutoxy)phenyl]oxan-4-yl]methyl]pyridin-2-amine?
The InChIKey is KFDVRLJEKQZDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O2/c22-12-2-4-14-26-19-8-6-18(7-9-19)21(10-15-25-16-11-21)17-24-20-5-1-3-13-23-20/h1,3,5-9,13H,2,4,10-12,14-17H2,(H,23,24).
What are the key properties of N-[[4-[4-(4-chlorobutoxy)phenyl]oxan-4-yl]methyl]pyridin-2-amine?
N-[[4-[4-(4-chlorobutoxy)phenyl]oxan-4-yl]methyl]pyridin-2-amine has a molecular weight of 374.91 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(4-chlorobutoxy)phenyl]oxan-4-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 68576502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).