2-[2,6-di(propan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-amine

C17H28N2O — CID 82142993

IUPAC2-[2,6-di(propan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-amine
SMILESCC(C)c1ccc2c(c1)N(C(C)CN)CC(C(C)C)O2
InChIInChI=1S/C17H28N2O/c1-11(2)14-6-7-16-15(8-14)19(13(5)9-18)10-17(20-16)12(3)4/h6-8,11-13,17H,9-10,18H2,1-5H3
InChIKeyBTHMTRPXCPFRHD-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.38
Rot. Bonds4

About 2-[2,6-di(propan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-amine

2-[2,6-di(propan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-amine (PubChem CID 82142993) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 2-[2,6-di(propan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-amine.

Molecular Properties

Compound Name2-[2,6-di(propan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-amine
PubChem CID82142993
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name2-[2,6-di(propan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-amine
SMILESCC(C)c1ccc2c(c1)N(C(C)CN)CC(C(C)C)O2
InChIInChI=1S/C17H28N2O/c1-11(2)14-6-7-16-15(8-14)19(13(5)9-18)10-17(20-16)12(3)4/h6-8,11-13,17H,9-10,18H2,1-5H3
InChIKeyBTHMTRPXCPFRHD-UHFFFAOYSA-N
XLogP3.38
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-di(propan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-amine?
The IUPAC name of 2-[2,6-di(propan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-amine (CID 82142993) is 2-[2,6-di(propan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-amine.
What is the SMILES notation for 2-[2,6-di(propan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-amine?
The canonical SMILES for 2-[2,6-di(propan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-amine is CC(C)c1ccc2c(c1)N(C(C)CN)CC(C(C)C)O2.
What is the InChIKey of 2-[2,6-di(propan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-amine?
The InChIKey is BTHMTRPXCPFRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-11(2)14-6-7-16-15(8-14)19(13(5)9-18)10-17(20-16)12(3)4/h6-8,11-13,17H,9-10,18H2,1-5H3.
What are the key properties of 2-[2,6-di(propan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-amine?
2-[2,6-di(propan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-amine has a molecular weight of 276.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-di(propan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-amine is sourced from PubChem (CID 82142993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).