2-[2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethylamino]butan-1-ol

C16H26N2O2 — CID 82261854

IUPAC2-[2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethylamino]butan-1-ol
SMILESCCC(CO)NCCc1ccc2c(c1)NCC(C)(C)O2
InChIInChI=1S/C16H26N2O2/c1-4-13(10-19)17-8-7-12-5-6-15-14(9-12)18-11-16(2,3)20-15/h5-6,9,13,17-19H,4,7-8,10-11H2,1-3H3
InChIKeyQJLWZBSPQGEAFR-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.17
Rot. Bonds6

About 2-[2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethylamino]butan-1-ol

2-[2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethylamino]butan-1-ol (PubChem CID 82261854) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-[2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethylamino]butan-1-ol.

Molecular Properties

Compound Name2-[2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethylamino]butan-1-ol
PubChem CID82261854
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name2-[2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethylamino]butan-1-ol
SMILESCCC(CO)NCCc1ccc2c(c1)NCC(C)(C)O2
InChIInChI=1S/C16H26N2O2/c1-4-13(10-19)17-8-7-12-5-6-15-14(9-12)18-11-16(2,3)20-15/h5-6,9,13,17-19H,4,7-8,10-11H2,1-3H3
InChIKeyQJLWZBSPQGEAFR-UHFFFAOYSA-N
XLogP2.17
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethylamino]butan-1-ol with MolForge

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Related Compounds

4-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)butan-1-amine
CID 82341416
2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 82261842
6-[2-(azepan-1-yl)ethyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine
CID 82261046
2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-N,N-bis(2-methoxyethyl)ethanamine
CID 95416353
4-[2-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-2-ylamino]ethyl]phenol
CID 82261317
1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(3-hydroxypropylamino)propan-1-one
CID 82261755
2-(2-phenylethylamino)butan-1-ol
CID 17157372
2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
CID 82261439
N,N-diethyl-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide
CID 82098791
1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(hexylamino)ethanone
CID 82261734
2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-carbonitrile
CID 10535622
2,2-dimethyl-6-phenyl-3,4-dihydro-1,4-benzoxazine
CID 83789523

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethylamino]butan-1-ol?
The IUPAC name of 2-[2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethylamino]butan-1-ol (CID 82261854) is 2-[2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethylamino]butan-1-ol.
What is the SMILES notation for 2-[2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethylamino]butan-1-ol?
The canonical SMILES for 2-[2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethylamino]butan-1-ol is CCC(CO)NCCc1ccc2c(c1)NCC(C)(C)O2.
What is the InChIKey of 2-[2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethylamino]butan-1-ol?
The InChIKey is QJLWZBSPQGEAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-13(10-19)17-8-7-12-5-6-15-14(9-12)18-11-16(2,3)20-15/h5-6,9,13,17-19H,4,7-8,10-11H2,1-3H3.
What are the key properties of 2-[2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethylamino]butan-1-ol?
2-[2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethylamino]butan-1-ol has a molecular weight of 278.40 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethylamino]butan-1-ol is sourced from PubChem (CID 82261854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).