4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine

C16H26N4O — CID 118888984

IUPAC4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
SMILESNc1ccc2c(c1)OCCN2CCNCCN1CCCC1
InChIInChI=1S/C16H26N4O/c17-14-3-4-15-16(13-14)21-12-11-20(15)10-6-18-5-9-19-7-1-2-8-19/h3-4,13,18H,1-2,5-12,17H2
InChIKeyXWQSUPAURWYSRI-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.15
Rot. Bonds6

About 4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine

4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine (PubChem CID 118888984) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine.

Molecular Properties

Compound Name4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
PubChem CID118888984
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
SMILESNc1ccc2c(c1)OCCN2CCNCCN1CCCC1
InChIInChI=1S/C16H26N4O/c17-14-3-4-15-16(13-14)21-12-11-20(15)10-6-18-5-9-19-7-1-2-8-19/h3-4,13,18H,1-2,5-12,17H2
InChIKeyXWQSUPAURWYSRI-UHFFFAOYSA-N
XLogP1.15
TPSA53.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine?
The IUPAC name of 4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine (CID 118888984) is 4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine.
What is the SMILES notation for 4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine?
The canonical SMILES for 4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine is Nc1ccc2c(c1)OCCN2CCNCCN1CCCC1.
What is the InChIKey of 4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine?
The InChIKey is XWQSUPAURWYSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c17-14-3-4-15-16(13-14)21-12-11-20(15)10-6-18-5-9-19-7-1-2-8-19/h3-4,13,18H,1-2,5-12,17H2.
What are the key properties of 4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine?
4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine has a molecular weight of 290.41 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine is sourced from PubChem (CID 118888984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).