(4-hexyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanol

C15H23NO2 — CID 82058002

IUPAC(4-hexyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanol
SMILESCCCCCCN1CCOc2cc(CO)ccc21
InChIInChI=1S/C15H23NO2/c1-2-3-4-5-8-16-9-10-18-15-11-13(12-17)6-7-14(15)16/h6-7,11,17H,2-5,8-10,12H2,1H3
InChIKeyDFSHJQBHRDAIMZ-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.96
Rot. Bonds6

About (4-hexyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanol

(4-hexyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanol (PubChem CID 82058002) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is (4-hexyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanol.

Molecular Properties

Compound Name(4-hexyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanol
PubChem CID82058002
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name(4-hexyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanol
SMILESCCCCCCN1CCOc2cc(CO)ccc21
InChIInChI=1S/C15H23NO2/c1-2-3-4-5-8-16-9-10-18-15-11-13(12-17)6-7-14(15)16/h6-7,11,17H,2-5,8-10,12H2,1H3
InChIKeyDFSHJQBHRDAIMZ-UHFFFAOYSA-N
XLogP2.96
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanol
CID 82058003
(4-propyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanamine
CID 82339274
4-hexyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338484
5-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-ol
CID 118888976
[4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methanol
CID 82057982
3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-1-ol
CID 83777474
4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338226
[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]methanol
CID 82057953
[4-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]methanol
CID 82057977
3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine
CID 83397563
3-octadecyl-1,3-oxazolidin-2-one
CID 59720965
3-octyl-1,3-oxazolidin-2-one
CID 3565999

Frequently Asked Questions

What is the IUPAC name of (4-hexyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanol?
The IUPAC name of (4-hexyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanol (CID 82058002) is (4-hexyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanol.
What is the SMILES notation for (4-hexyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanol?
The canonical SMILES for (4-hexyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanol is CCCCCCN1CCOc2cc(CO)ccc21.
What is the InChIKey of (4-hexyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanol?
The InChIKey is DFSHJQBHRDAIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-2-3-4-5-8-16-9-10-18-15-11-13(12-17)6-7-14(15)16/h6-7,11,17H,2-5,8-10,12H2,1H3.
What are the key properties of (4-hexyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanol?
(4-hexyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanol has a molecular weight of 249.35 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanol is sourced from PubChem (CID 82058002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).