1-[ethyl-[[3-(6-methyl-3-pyridinyl)-5-nitrophenyl]methyl]amino]butan-2-ol

C19H25N3O3 — CID 164543343

IUPAC1-[ethyl-[[3-(6-methyl-3-pyridinyl)-5-nitrophenyl]methyl]amino]butan-2-ol
SMILESCCC(O)CN(CC)Cc1cc(-c2ccc(C)nc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H25N3O3/c1-4-19(23)13-21(5-2)12-15-8-17(10-18(9-15)22(24)25)16-7-6-14(3)20-11-16/h6-11,19,23H,4-5,12-13H2,1-3H3
InChIKeyCXVZKUKQXBOEPZ-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.56
Rot. Bonds8

About 1-[ethyl-[[3-(6-methyl-3-pyridinyl)-5-nitrophenyl]methyl]amino]butan-2-ol

1-[ethyl-[[3-(6-methyl-3-pyridinyl)-5-nitrophenyl]methyl]amino]butan-2-ol (PubChem CID 164543343) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[ethyl-[[3-(6-methyl-3-pyridinyl)-5-nitrophenyl]methyl]amino]butan-2-ol.

Molecular Properties

Compound Name1-[ethyl-[[3-(6-methyl-3-pyridinyl)-5-nitrophenyl]methyl]amino]butan-2-ol
PubChem CID164543343
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name1-[ethyl-[[3-(6-methyl-3-pyridinyl)-5-nitrophenyl]methyl]amino]butan-2-ol
SMILESCCC(O)CN(CC)Cc1cc(-c2ccc(C)nc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H25N3O3/c1-4-19(23)13-21(5-2)12-15-8-17(10-18(9-15)22(24)25)16-7-6-14(3)20-11-16/h6-11,19,23H,4-5,12-13H2,1-3H3
InChIKeyCXVZKUKQXBOEPZ-UHFFFAOYSA-N
XLogP3.56
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 1-[ethyl-[[3-(6-methyl-3-pyridinyl)-5-nitrophenyl]methyl]amino]butan-2-ol?
The IUPAC name of 1-[ethyl-[[3-(6-methyl-3-pyridinyl)-5-nitrophenyl]methyl]amino]butan-2-ol (CID 164543343) is 1-[ethyl-[[3-(6-methyl-3-pyridinyl)-5-nitrophenyl]methyl]amino]butan-2-ol.
What is the SMILES notation for 1-[ethyl-[[3-(6-methyl-3-pyridinyl)-5-nitrophenyl]methyl]amino]butan-2-ol?
The canonical SMILES for 1-[ethyl-[[3-(6-methyl-3-pyridinyl)-5-nitrophenyl]methyl]amino]butan-2-ol is CCC(O)CN(CC)Cc1cc(-c2ccc(C)nc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[ethyl-[[3-(6-methyl-3-pyridinyl)-5-nitrophenyl]methyl]amino]butan-2-ol?
The InChIKey is CXVZKUKQXBOEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-4-19(23)13-21(5-2)12-15-8-17(10-18(9-15)22(24)25)16-7-6-14(3)20-11-16/h6-11,19,23H,4-5,12-13H2,1-3H3.
What are the key properties of 1-[ethyl-[[3-(6-methyl-3-pyridinyl)-5-nitrophenyl]methyl]amino]butan-2-ol?
1-[ethyl-[[3-(6-methyl-3-pyridinyl)-5-nitrophenyl]methyl]amino]butan-2-ol has a molecular weight of 343.43 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl-[[3-(6-methyl-3-pyridinyl)-5-nitrophenyl]methyl]amino]butan-2-ol is sourced from PubChem (CID 164543343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).