2-[2-(6-nitro-3,4-dihydro-2H-chromen-2-yl)ethylamino]-1-pyridin-3-ylethanol

C18H21N3O4 — CID 142182127

IUPAC2-[2-(6-nitro-3,4-dihydro-2H-chromen-2-yl)ethylamino]-1-pyridin-3-ylethanol
SMILESO=[N+]([O-])c1ccc2c(c1)CCC(CCNCC(O)c1cccnc1)O2
InChIInChI=1S/C18H21N3O4/c22-17(14-2-1-8-19-11-14)12-20-9-7-16-5-3-13-10-15(21(23)24)4-6-18(13)25-16/h1-2,4,6,8,10-11,16-17,20,22H,3,5,7,9,12H2
InChIKeyLXKSFOQUIDLJTI-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.40
Rot. Bonds7

About 2-[2-(6-nitro-3,4-dihydro-2H-chromen-2-yl)ethylamino]-1-pyridin-3-ylethanol

2-[2-(6-nitro-3,4-dihydro-2H-chromen-2-yl)ethylamino]-1-pyridin-3-ylethanol (PubChem CID 142182127) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[2-(6-nitro-3,4-dihydro-2H-chromen-2-yl)ethylamino]-1-pyridin-3-ylethanol.

Molecular Properties

Compound Name2-[2-(6-nitro-3,4-dihydro-2H-chromen-2-yl)ethylamino]-1-pyridin-3-ylethanol
PubChem CID142182127
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-[2-(6-nitro-3,4-dihydro-2H-chromen-2-yl)ethylamino]-1-pyridin-3-ylethanol
SMILESO=[N+]([O-])c1ccc2c(c1)CCC(CCNCC(O)c1cccnc1)O2
InChIInChI=1S/C18H21N3O4/c22-17(14-2-1-8-19-11-14)12-20-9-7-16-5-3-13-10-15(21(23)24)4-6-18(13)25-16/h1-2,4,6,8,10-11,16-17,20,22H,3,5,7,9,12H2
InChIKeyLXKSFOQUIDLJTI-UHFFFAOYSA-N
XLogP2.40
TPSA97.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[2-(6-nitro-3,4-dihydro-2H-chromen-2-yl)ethylamino]-1-pyridin-3-ylethanol?
The IUPAC name of 2-[2-(6-nitro-3,4-dihydro-2H-chromen-2-yl)ethylamino]-1-pyridin-3-ylethanol (CID 142182127) is 2-[2-(6-nitro-3,4-dihydro-2H-chromen-2-yl)ethylamino]-1-pyridin-3-ylethanol.
What is the SMILES notation for 2-[2-(6-nitro-3,4-dihydro-2H-chromen-2-yl)ethylamino]-1-pyridin-3-ylethanol?
The canonical SMILES for 2-[2-(6-nitro-3,4-dihydro-2H-chromen-2-yl)ethylamino]-1-pyridin-3-ylethanol is O=[N+]([O-])c1ccc2c(c1)CCC(CCNCC(O)c1cccnc1)O2.
What is the InChIKey of 2-[2-(6-nitro-3,4-dihydro-2H-chromen-2-yl)ethylamino]-1-pyridin-3-ylethanol?
The InChIKey is LXKSFOQUIDLJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c22-17(14-2-1-8-19-11-14)12-20-9-7-16-5-3-13-10-15(21(23)24)4-6-18(13)25-16/h1-2,4,6,8,10-11,16-17,20,22H,3,5,7,9,12H2.
What are the key properties of 2-[2-(6-nitro-3,4-dihydro-2H-chromen-2-yl)ethylamino]-1-pyridin-3-ylethanol?
2-[2-(6-nitro-3,4-dihydro-2H-chromen-2-yl)ethylamino]-1-pyridin-3-ylethanol has a molecular weight of 343.38 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-nitro-3,4-dihydro-2H-chromen-2-yl)ethylamino]-1-pyridin-3-ylethanol is sourced from PubChem (CID 142182127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).