[4-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]methanol

C18H21NO3 — CID 82057977

IUPAC[4-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]methanol
SMILESCc1ccc(OCCN2CCOc3ccc(CO)cc32)cc1
InChIInChI=1S/C18H21NO3/c1-14-2-5-16(6-3-14)21-10-8-19-9-11-22-18-7-4-15(13-20)12-17(18)19/h2-7,12,20H,8-11,13H2,1H3
InChIKeyBHXFWTGLQGHQGL-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.77
Rot. Bonds5

About [4-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]methanol

[4-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]methanol (PubChem CID 82057977) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is [4-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]methanol.

Molecular Properties

Compound Name[4-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]methanol
PubChem CID82057977
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name[4-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]methanol
SMILESCc1ccc(OCCN2CCOc3ccc(CO)cc32)cc1
InChIInChI=1S/C18H21NO3/c1-14-2-5-16(6-3-14)21-10-8-19-9-11-22-18-7-4-15(13-20)12-17(18)19/h2-7,12,20H,8-11,13H2,1H3
InChIKeyBHXFWTGLQGHQGL-UHFFFAOYSA-N
XLogP2.77
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]methanol
CID 82057953
[4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methanol
CID 82057982
3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-hydroxypropanoic acid
CID 22593914
methyl 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoate
CID 118225615
4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 118225629
2-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methylamino]butanoic acid
CID 11773102
2-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine
CID 83754217
2-[[3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]phenyl]methoxy]propanoic acid
CID 69311260
4-[2-[4-[(Z)-2-phenoxyprop-1-enyl]phenoxy]ethyl]-2,3-dihydro-1,4-benzoxazine
CID 59963099
(4-hexyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanol
CID 82058002
sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-propoxypropanoate
CID 23679094
(3S,4S,5R)-4-[4-(3-methoxypropoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol
CID 42644110

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]methanol?
The IUPAC name of [4-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]methanol (CID 82057977) is [4-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]methanol.
What is the SMILES notation for [4-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]methanol?
The canonical SMILES for [4-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]methanol is Cc1ccc(OCCN2CCOc3ccc(CO)cc32)cc1.
What is the InChIKey of [4-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]methanol?
The InChIKey is BHXFWTGLQGHQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-14-2-5-16(6-3-14)21-10-8-19-9-11-22-18-7-4-15(13-20)12-17(18)19/h2-7,12,20H,8-11,13H2,1H3.
What are the key properties of [4-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]methanol?
[4-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]methanol has a molecular weight of 299.37 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]methanol is sourced from PubChem (CID 82057977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).