N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine

C21H24ClNO3 — CID 47629990

IUPACN-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine
SMILESClc1ccc(C2(CNCc3cccc4c3OCCO4)CCOCC2)cc1
InChIInChI=1S/C21H24ClNO3/c22-18-6-4-17(5-7-18)21(8-10-24-11-9-21)15-23-14-16-2-1-3-19-20(16)26-13-12-25-19/h1-7,23H,8-15H2
InChIKeyCJQHHJWTDIZFQU-UHFFFAOYSA-N
MW373.88 g/mol
LogP3.95
Rot. Bonds5

About N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine

N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine (PubChem CID 47629990) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine.

Molecular Properties

Compound NameN-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine
PubChem CID47629990
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC NameN-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine
SMILESClc1ccc(C2(CNCc3cccc4c3OCCO4)CCOCC2)cc1
InChIInChI=1S/C21H24ClNO3/c22-18-6-4-17(5-7-18)21(8-10-24-11-9-21)15-23-14-16-2-1-3-19-20(16)26-13-12-25-19/h1-7,23H,8-15H2
InChIKeyCJQHHJWTDIZFQU-UHFFFAOYSA-N
XLogP3.95
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine?
The IUPAC name of N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine (CID 47629990) is N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine.
What is the SMILES notation for N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine?
The canonical SMILES for N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine is Clc1ccc(C2(CNCc3cccc4c3OCCO4)CCOCC2)cc1.
What is the InChIKey of N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine?
The InChIKey is CJQHHJWTDIZFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3/c22-18-6-4-17(5-7-18)21(8-10-24-11-9-21)15-23-14-16-2-1-3-19-20(16)26-13-12-25-19/h1-7,23H,8-15H2.
What are the key properties of N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine?
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine has a molecular weight of 373.88 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine is sourced from PubChem (CID 47629990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).