2-(3a,7a-dihydro-1,2-benzoxazol-4-yl)ethanamine

C9H12N2O — CID 112711978

IUPAC2-(3a,7a-dihydro-1,2-benzoxazol-4-yl)ethanamine
SMILESNCCC1=CC=CC2ON=CC12
InChIInChI=1S/C9H12N2O/c10-5-4-7-2-1-3-9-8(7)6-11-12-9/h1-3,6,8-9H,4-5,10H2
InChIKeyJWBATZSHHJITBT-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.83
Rot. Bonds2

About 2-(3a,7a-dihydro-1,2-benzoxazol-4-yl)ethanamine

2-(3a,7a-dihydro-1,2-benzoxazol-4-yl)ethanamine (PubChem CID 112711978) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 2-(3a,7a-dihydro-1,2-benzoxazol-4-yl)ethanamine.

Molecular Properties

Compound Name2-(3a,7a-dihydro-1,2-benzoxazol-4-yl)ethanamine
PubChem CID112711978
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name2-(3a,7a-dihydro-1,2-benzoxazol-4-yl)ethanamine
SMILESNCCC1=CC=CC2ON=CC12
InChIInChI=1S/C9H12N2O/c10-5-4-7-2-1-3-9-8(7)6-11-12-9/h1-3,6,8-9H,4-5,10H2
InChIKeyJWBATZSHHJITBT-UHFFFAOYSA-N
XLogP0.83
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3a,7a-Dihydro-1,2-benzoxazol-7-ylmethanamine
CID 112711875
3a,7a-Dihydro-1,2-benzoxazol-4-ylmethanamine
CID 112711878
2-(3a,7a-Dihydro-1,2-benzoxazol-7-yl)ethanamine
CID 112711975
2-(3a,7a-Dihydro-1,2-benzoxazol-6-yl)ethanamine
CID 112711976
2-(3a,7a-Dihydro-1,2-benzoxazol-5-yl)ethanamine
CID 112711977
1-(3a,7a-Dihydro-1,2-benzoxazol-7-yl)propan-2-amine
CID 112712226
1-(3a,7a-Dihydro-1,2-benzoxazol-6-yl)propan-2-amine
CID 112712227
1-(3a,7a-Dihydro-1,2-benzoxazol-5-yl)propan-2-amine
CID 112712228
1-(3a,7a-Dihydro-1,2-benzoxazol-4-yl)propan-2-amine
CID 112712229
1-(3a,7a-Dihydro-1,2-benzoxazol-7-yl)-2-aminoethanol
CID 112712302
1-(3a,7a-Dihydro-1,2-benzoxazol-4-yl)-2-aminoethanol
CID 112712305

Frequently Asked Questions

What is the IUPAC name of 2-(3a,7a-dihydro-1,2-benzoxazol-4-yl)ethanamine?
The IUPAC name of 2-(3a,7a-dihydro-1,2-benzoxazol-4-yl)ethanamine (CID 112711978) is 2-(3a,7a-dihydro-1,2-benzoxazol-4-yl)ethanamine.
What is the SMILES notation for 2-(3a,7a-dihydro-1,2-benzoxazol-4-yl)ethanamine?
The canonical SMILES for 2-(3a,7a-dihydro-1,2-benzoxazol-4-yl)ethanamine is NCCC1=CC=CC2ON=CC12.
What is the InChIKey of 2-(3a,7a-dihydro-1,2-benzoxazol-4-yl)ethanamine?
The InChIKey is JWBATZSHHJITBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c10-5-4-7-2-1-3-9-8(7)6-11-12-9/h1-3,6,8-9H,4-5,10H2.
What are the key properties of 2-(3a,7a-dihydro-1,2-benzoxazol-4-yl)ethanamine?
2-(3a,7a-dihydro-1,2-benzoxazol-4-yl)ethanamine has a molecular weight of 164.21 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3a,7a-dihydro-1,2-benzoxazol-4-yl)ethanamine is sourced from PubChem (CID 112711978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).