(2S)-1-N-(2-ethyl-5-methanimidoyl-1-benzofuran-4-yl)propane-1,2-diamine

C14H19N3O — CID 143805730

IUPAC(2S)-1-N-(2-ethyl-5-methanimidoyl-1-benzofuran-4-yl)propane-1,2-diamine
SMILES[H]/N=C/c1ccc2oc(CC)cc2c1NC[C@H](C)N
InChIInChI=1S/C14H19N3O/c1-3-11-6-12-13(18-11)5-4-10(7-15)14(12)17-8-9(2)16/h4-7,9,15,17H,3,8,16H2,1-2H3/b15-7+/t9-/m0/s1
InChIKeyQYISYHJZTDZIIG-HXBVQPGFSA-N
MW245.33 g/mol
LogP2.75
Rot. Bonds5

About (2S)-1-N-(2-ethyl-5-methanimidoyl-1-benzofuran-4-yl)propane-1,2-diamine

(2S)-1-N-(2-ethyl-5-methanimidoyl-1-benzofuran-4-yl)propane-1,2-diamine (PubChem CID 143805730) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is (2S)-1-N-(2-ethyl-5-methanimidoyl-1-benzofuran-4-yl)propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-(2-ethyl-5-methanimidoyl-1-benzofuran-4-yl)propane-1,2-diamine
PubChem CID143805730
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name(2S)-1-N-(2-ethyl-5-methanimidoyl-1-benzofuran-4-yl)propane-1,2-diamine
SMILES[H]/N=C/c1ccc2oc(CC)cc2c1NC[C@H](C)N
InChIInChI=1S/C14H19N3O/c1-3-11-6-12-13(18-11)5-4-10(7-15)14(12)17-8-9(2)16/h4-7,9,15,17H,3,8,16H2,1-2H3/b15-7+/t9-/m0/s1
InChIKeyQYISYHJZTDZIIG-HXBVQPGFSA-N
XLogP2.75
TPSA75.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-(2-ethyl-5-methanimidoyl-1-benzofuran-4-yl)propane-1,2-diamine?
The IUPAC name of (2S)-1-N-(2-ethyl-5-methanimidoyl-1-benzofuran-4-yl)propane-1,2-diamine (CID 143805730) is (2S)-1-N-(2-ethyl-5-methanimidoyl-1-benzofuran-4-yl)propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-(2-ethyl-5-methanimidoyl-1-benzofuran-4-yl)propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-(2-ethyl-5-methanimidoyl-1-benzofuran-4-yl)propane-1,2-diamine is [H]/N=C/c1ccc2oc(CC)cc2c1NC[C@H](C)N.
What is the InChIKey of (2S)-1-N-(2-ethyl-5-methanimidoyl-1-benzofuran-4-yl)propane-1,2-diamine?
The InChIKey is QYISYHJZTDZIIG-HXBVQPGFSA-N. The full InChI is InChI=1S/C14H19N3O/c1-3-11-6-12-13(18-11)5-4-10(7-15)14(12)17-8-9(2)16/h4-7,9,15,17H,3,8,16H2,1-2H3/b15-7+/t9-/m0/s1.
What are the key properties of (2S)-1-N-(2-ethyl-5-methanimidoyl-1-benzofuran-4-yl)propane-1,2-diamine?
(2S)-1-N-(2-ethyl-5-methanimidoyl-1-benzofuran-4-yl)propane-1,2-diamine has a molecular weight of 245.33 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-(2-ethyl-5-methanimidoyl-1-benzofuran-4-yl)propane-1,2-diamine is sourced from PubChem (CID 143805730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).