N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-pyridin-2-ylethanamine

C18H16ClN3O3 — CID 78809956

IUPACN-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-pyridin-2-ylethanamine
SMILESO=[N+]([O-])c1cc(Cl)ccc1-c1ccc(CNCCc2ccccn2)o1
InChIInChI=1S/C18H16ClN3O3/c19-13-4-6-16(17(11-13)22(23)24)18-7-5-15(25-18)12-20-10-8-14-3-1-2-9-21-14/h1-7,9,11,20H,8,10,12H2
InChIKeyPTMOPWUAPUCWRM-UHFFFAOYSA-N
MW357.80 g/mol
LogP4.24
Rot. Bonds7

About N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-pyridin-2-ylethanamine

N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-pyridin-2-ylethanamine (PubChem CID 78809956) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-pyridin-2-ylethanamine.

Molecular Properties

Compound NameN-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-pyridin-2-ylethanamine
PubChem CID78809956
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC NameN-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-pyridin-2-ylethanamine
SMILESO=[N+]([O-])c1cc(Cl)ccc1-c1ccc(CNCCc2ccccn2)o1
InChIInChI=1S/C18H16ClN3O3/c19-13-4-6-16(17(11-13)22(23)24)18-7-5-15(25-18)12-20-10-8-14-3-1-2-9-21-14/h1-7,9,11,20H,8,10,12H2
InChIKeyPTMOPWUAPUCWRM-UHFFFAOYSA-N
XLogP4.24
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-pyridin-2-ylethanamine?
The IUPAC name of N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-pyridin-2-ylethanamine (CID 78809956) is N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-pyridin-2-ylethanamine.
What is the SMILES notation for N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-pyridin-2-ylethanamine?
The canonical SMILES for N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-pyridin-2-ylethanamine is O=[N+]([O-])c1cc(Cl)ccc1-c1ccc(CNCCc2ccccn2)o1.
What is the InChIKey of N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-pyridin-2-ylethanamine?
The InChIKey is PTMOPWUAPUCWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c19-13-4-6-16(17(11-13)22(23)24)18-7-5-15(25-18)12-20-10-8-14-3-1-2-9-21-14/h1-7,9,11,20H,8,10,12H2.
What are the key properties of N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-pyridin-2-ylethanamine?
N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-pyridin-2-ylethanamine has a molecular weight of 357.80 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-pyridin-2-ylethanamine is sourced from PubChem (CID 78809956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).