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

C17H28N2O2 — CID 82261533

IUPACN-[2-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-propan-2-yloxypropan-1-amine
SMILESCC(C)OCCCNCCc1ccc2c(c1)NCC(C)O2
InChIInChI=1S/C17H28N2O2/c1-13(2)20-10-4-8-18-9-7-15-5-6-17-16(11-15)19-12-14(3)21-17/h5-6,11,13-14,18-19H,4,7-10,12H2,1-3H3
InChIKeyVTELXMDXWJNHBO-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.83
Rot. Bonds8

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

N-[2-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-propan-2-yloxypropan-1-amine (PubChem CID 82261533) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is N-[2-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-propan-2-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[2-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-propan-2-yloxypropan-1-amine
PubChem CID82261533
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC NameN-[2-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-propan-2-yloxypropan-1-amine
SMILESCC(C)OCCCNCCc1ccc2c(c1)NCC(C)O2
InChIInChI=1S/C17H28N2O2/c1-13(2)20-10-4-8-18-9-7-15-5-6-17-16(11-15)19-12-14(3)21-17/h5-6,11,13-14,18-19H,4,7-10,12H2,1-3H3
InChIKeyVTELXMDXWJNHBO-UHFFFAOYSA-N
XLogP2.83
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-propan-2-yloxypropan-1-amine?
The IUPAC name of N-[2-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-propan-2-yloxypropan-1-amine (CID 82261533) is N-[2-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-propan-2-yloxypropan-1-amine.
What is the SMILES notation for N-[2-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-propan-2-yloxypropan-1-amine?
The canonical SMILES for N-[2-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-propan-2-yloxypropan-1-amine is CC(C)OCCCNCCc1ccc2c(c1)NCC(C)O2.
What is the InChIKey of N-[2-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-propan-2-yloxypropan-1-amine?
The InChIKey is VTELXMDXWJNHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-13(2)20-10-4-8-18-9-7-15-5-6-17-16(11-15)19-12-14(3)21-17/h5-6,11,13-14,18-19H,4,7-10,12H2,1-3H3.
What are the key properties of N-[2-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-propan-2-yloxypropan-1-amine?
N-[2-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-propan-2-yloxypropan-1-amine has a molecular weight of 292.42 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]-3-propan-2-yloxypropan-1-amine is sourced from PubChem (CID 82261533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).