3-(7-amino-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-ol

C12H18N2O2 — CID 118889008

IUPAC3-(7-amino-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-ol
SMILESCc1cc2c(cc1N)OCCN2CCCO
InChIInChI=1S/C12H18N2O2/c1-9-7-11-12(8-10(9)13)16-6-4-14(11)3-2-5-15/h7-8,15H,2-6,13H2,1H3
InChIKeyOBIADHVBGJTIGE-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.16
Rot. Bonds3

About 3-(7-amino-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-ol

3-(7-amino-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-ol (PubChem CID 118889008) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-(7-amino-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-ol.

Molecular Properties

Compound Name3-(7-amino-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-ol
PubChem CID118889008
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-(7-amino-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-ol
SMILESCc1cc2c(cc1N)OCCN2CCCO
InChIInChI=1S/C12H18N2O2/c1-9-7-11-12(8-10(9)13)16-6-4-14(11)3-2-5-15/h7-8,15H,2-6,13H2,1H3
InChIKeyOBIADHVBGJTIGE-UHFFFAOYSA-N
XLogP1.16
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(7-amino-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-ol?
The IUPAC name of 3-(7-amino-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-ol (CID 118889008) is 3-(7-amino-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-ol.
What is the SMILES notation for 3-(7-amino-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-ol?
The canonical SMILES for 3-(7-amino-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-ol is Cc1cc2c(cc1N)OCCN2CCCO.
What is the InChIKey of 3-(7-amino-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-ol?
The InChIKey is OBIADHVBGJTIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-9-7-11-12(8-10(9)13)16-6-4-14(11)3-2-5-15/h7-8,15H,2-6,13H2,1H3.
What are the key properties of 3-(7-amino-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-ol?
3-(7-amino-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-ol has a molecular weight of 222.29 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-amino-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-ol is sourced from PubChem (CID 118889008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).