2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethanol;2-chlorobenzene-1,4-diamine

C16H21ClN4O2 — CID 158828990

IUPAC2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethanol;2-chlorobenzene-1,4-diamine
SMILESNc1ccc(N)c(Cl)c1.Nc1ccc2c(c1)OCCN2CCO
InChIInChI=1S/C10H14N2O2.C6H7ClN2/c11-8-1-2-9-10(7-8)14-6-4-12(9)3-5-13;7-5-3-4(8)1-2-6(5)9/h1-2,7,13H,3-6,11H2;1-3H,8-9H2
InChIKeyIWUPSOPAVPNZLE-UHFFFAOYSA-N
MW336.82 g/mol
LogP1.96
Rot. Bonds2

About 2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethanol;2-chlorobenzene-1,4-diamine

2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethanol;2-chlorobenzene-1,4-diamine (PubChem CID 158828990) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is 2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethanol;2-chlorobenzene-1,4-diamine.

Molecular Properties

Compound Name2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethanol;2-chlorobenzene-1,4-diamine
PubChem CID158828990
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Name2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethanol;2-chlorobenzene-1,4-diamine
SMILESNc1ccc(N)c(Cl)c1.Nc1ccc2c(c1)OCCN2CCO
InChIInChI=1S/C10H14N2O2.C6H7ClN2/c11-8-1-2-9-10(7-8)14-6-4-12(9)3-5-13;7-5-3-4(8)1-2-6(5)9/h1-2,7,13H,3-6,11H2;1-3H,8-9H2
InChIKeyIWUPSOPAVPNZLE-UHFFFAOYSA-N
XLogP1.96
TPSA110.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethanol;2-chlorobenzene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethanol;2-chlorobenzene-1,4-diamine?
The IUPAC name of 2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethanol;2-chlorobenzene-1,4-diamine (CID 158828990) is 2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethanol;2-chlorobenzene-1,4-diamine.
What is the SMILES notation for 2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethanol;2-chlorobenzene-1,4-diamine?
The canonical SMILES for 2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethanol;2-chlorobenzene-1,4-diamine is Nc1ccc(N)c(Cl)c1.Nc1ccc2c(c1)OCCN2CCO.
What is the InChIKey of 2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethanol;2-chlorobenzene-1,4-diamine?
The InChIKey is IWUPSOPAVPNZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2.C6H7ClN2/c11-8-1-2-9-10(7-8)14-6-4-12(9)3-5-13;7-5-3-4(8)1-2-6(5)9/h1-2,7,13H,3-6,11H2;1-3H,8-9H2.
What are the key properties of 2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethanol;2-chlorobenzene-1,4-diamine?
2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethanol;2-chlorobenzene-1,4-diamine has a molecular weight of 336.82 g/mol, XLogP of 1.96, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethanol;2-chlorobenzene-1,4-diamine is sourced from PubChem (CID 158828990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).