[5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]furan-3-yl]methanamine

C16H20ClN3O — CID 62417337

IUPAC[5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]furan-3-yl]methanamine
SMILESNCc1coc(CN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C16H20ClN3O/c17-14-1-3-15(4-2-14)20-7-5-19(6-8-20)11-16-9-13(10-18)12-21-16/h1-4,9,12H,5-8,10-11,18H2
InChIKeyBSUPNEXAURQNHU-UHFFFAOYSA-N
MW305.81 g/mol
LogP2.71
Rot. Bonds4

About [5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]furan-3-yl]methanamine

[5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]furan-3-yl]methanamine (PubChem CID 62417337) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is [5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]furan-3-yl]methanamine.

Molecular Properties

Compound Name[5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]furan-3-yl]methanamine
PubChem CID62417337
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name[5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]furan-3-yl]methanamine
SMILESNCc1coc(CN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C16H20ClN3O/c17-14-1-3-15(4-2-14)20-7-5-19(6-8-20)11-16-9-13(10-18)12-21-16/h1-4,9,12H,5-8,10-11,18H2
InChIKeyBSUPNEXAURQNHU-UHFFFAOYSA-N
XLogP2.71
TPSA45.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]furan-3-yl]methanamine?
The IUPAC name of [5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]furan-3-yl]methanamine (CID 62417337) is [5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]furan-3-yl]methanamine.
What is the SMILES notation for [5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]furan-3-yl]methanamine?
The canonical SMILES for [5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]furan-3-yl]methanamine is NCc1coc(CN2CCN(c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of [5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]furan-3-yl]methanamine?
The InChIKey is BSUPNEXAURQNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c17-14-1-3-15(4-2-14)20-7-5-19(6-8-20)11-16-9-13(10-18)12-21-16/h1-4,9,12H,5-8,10-11,18H2.
What are the key properties of [5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]furan-3-yl]methanamine?
[5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]furan-3-yl]methanamine has a molecular weight of 305.81 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]furan-3-yl]methanamine is sourced from PubChem (CID 62417337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).