N-ethyl-3-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine

C16H26N2O — CID 82096950

IUPACN-ethyl-3-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine
SMILESCCNCCCN1CC(CC)Oc2ccc(C)cc21
InChIInChI=1S/C16H26N2O/c1-4-14-12-18(10-6-9-17-5-2)15-11-13(3)7-8-16(15)19-14/h7-8,11,14,17H,4-6,9-10,12H2,1-3H3
InChIKeyXVHRYJXRYLNCJX-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.97
Rot. Bonds6

About N-ethyl-3-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine

N-ethyl-3-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine (PubChem CID 82096950) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is N-ethyl-3-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine
PubChem CID82096950
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC NameN-ethyl-3-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine
SMILESCCNCCCN1CC(CC)Oc2ccc(C)cc21
InChIInChI=1S/C16H26N2O/c1-4-14-12-18(10-6-9-17-5-2)15-11-13(3)7-8-16(15)19-14/h7-8,11,14,17H,4-6,9-10,12H2,1-3H3
InChIKeyXVHRYJXRYLNCJX-UHFFFAOYSA-N
XLogP2.97
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine?
The IUPAC name of N-ethyl-3-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine (CID 82096950) is N-ethyl-3-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine.
What is the SMILES notation for N-ethyl-3-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine?
The canonical SMILES for N-ethyl-3-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine is CCNCCCN1CC(CC)Oc2ccc(C)cc21.
What is the InChIKey of N-ethyl-3-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine?
The InChIKey is XVHRYJXRYLNCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-4-14-12-18(10-6-9-17-5-2)15-11-13(3)7-8-16(15)19-14/h7-8,11,14,17H,4-6,9-10,12H2,1-3H3.
What are the key properties of N-ethyl-3-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine?
N-ethyl-3-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine has a molecular weight of 262.40 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine is sourced from PubChem (CID 82096950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).