1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-methylphenyl]propan-2-amine

C18H28N2O — CID 63816721

IUPAC1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-methylphenyl]propan-2-amine
SMILESCc1cc(N2CCOC3CCCCC32)ccc1CC(C)N
InChIInChI=1S/C18H28N2O/c1-13-11-16(8-7-15(13)12-14(2)19)20-9-10-21-18-6-4-3-5-17(18)20/h7-8,11,14,17-18H,3-6,9-10,12,19H2,1-2H3
InChIKeyWVAYXABUIJVLFZ-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.03
Rot. Bonds3

About 1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-methylphenyl]propan-2-amine

1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-methylphenyl]propan-2-amine (PubChem CID 63816721) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-methylphenyl]propan-2-amine.

Molecular Properties

Compound Name1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-methylphenyl]propan-2-amine
PubChem CID63816721
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-methylphenyl]propan-2-amine
SMILESCc1cc(N2CCOC3CCCCC32)ccc1CC(C)N
InChIInChI=1S/C18H28N2O/c1-13-11-16(8-7-15(13)12-14(2)19)20-9-10-21-18-6-4-3-5-17(18)20/h7-8,11,14,17-18H,3-6,9-10,12,19H2,1-2H3
InChIKeyWVAYXABUIJVLFZ-UHFFFAOYSA-N
XLogP3.03
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-methylphenyl]propan-2-amine?
The IUPAC name of 1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-methylphenyl]propan-2-amine (CID 63816721) is 1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-methylphenyl]propan-2-amine.
What is the SMILES notation for 1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-methylphenyl]propan-2-amine?
The canonical SMILES for 1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-methylphenyl]propan-2-amine is Cc1cc(N2CCOC3CCCCC32)ccc1CC(C)N.
What is the InChIKey of 1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-methylphenyl]propan-2-amine?
The InChIKey is WVAYXABUIJVLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-13-11-16(8-7-15(13)12-14(2)19)20-9-10-21-18-6-4-3-5-17(18)20/h7-8,11,14,17-18H,3-6,9-10,12,19H2,1-2H3.
What are the key properties of 1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-methylphenyl]propan-2-amine?
1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-methylphenyl]propan-2-amine has a molecular weight of 288.44 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-methylphenyl]propan-2-amine is sourced from PubChem (CID 63816721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).