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

C10H14N2O — CID 112712229

IUPAC1-(3a,7a-dihydro-1,2-benzoxazol-4-yl)propan-2-amine
SMILESCC(N)CC1=CC=CC2ON=CC12
InChIInChI=1S/C10H14N2O/c1-7(11)5-8-3-2-4-10-9(8)6-12-13-10/h2-4,6-7,9-10H,5,11H2,1H3
InChIKeyAKMXECVBDMDUNZ-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.22
Rot. Bonds2

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

1-(3a,7a-dihydro-1,2-benzoxazol-4-yl)propan-2-amine (PubChem CID 112712229) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 1-(3a,7a-dihydro-1,2-benzoxazol-4-yl)propan-2-amine.

Molecular Properties

Compound Name1-(3a,7a-dihydro-1,2-benzoxazol-4-yl)propan-2-amine
PubChem CID112712229
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name1-(3a,7a-dihydro-1,2-benzoxazol-4-yl)propan-2-amine
SMILESCC(N)CC1=CC=CC2ON=CC12
InChIInChI=1S/C10H14N2O/c1-7(11)5-8-3-2-4-10-9(8)6-12-13-10/h2-4,6-7,9-10H,5,11H2,1H3
InChIKeyAKMXECVBDMDUNZ-UHFFFAOYSA-N
XLogP1.22
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3a,7a-Dihydro-1,2-benzoxazol-7-yl)ethanamine
CID 112711975
2-(3a,7a-Dihydro-1,2-benzoxazol-4-yl)ethanamine
CID 112711978
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

Frequently Asked Questions

What is the IUPAC name of 1-(3a,7a-dihydro-1,2-benzoxazol-4-yl)propan-2-amine?
The IUPAC name of 1-(3a,7a-dihydro-1,2-benzoxazol-4-yl)propan-2-amine (CID 112712229) is 1-(3a,7a-dihydro-1,2-benzoxazol-4-yl)propan-2-amine.
What is the SMILES notation for 1-(3a,7a-dihydro-1,2-benzoxazol-4-yl)propan-2-amine?
The canonical SMILES for 1-(3a,7a-dihydro-1,2-benzoxazol-4-yl)propan-2-amine is CC(N)CC1=CC=CC2ON=CC12.
What is the InChIKey of 1-(3a,7a-dihydro-1,2-benzoxazol-4-yl)propan-2-amine?
The InChIKey is AKMXECVBDMDUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-7(11)5-8-3-2-4-10-9(8)6-12-13-10/h2-4,6-7,9-10H,5,11H2,1H3.
What are the key properties of 1-(3a,7a-dihydro-1,2-benzoxazol-4-yl)propan-2-amine?
1-(3a,7a-dihydro-1,2-benzoxazol-4-yl)propan-2-amine has a molecular weight of 178.23 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3a,7a-dihydro-1,2-benzoxazol-4-yl)propan-2-amine is sourced from PubChem (CID 112712229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).