4-(3-methylbutyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-5-amine

C16H26N2O — CID 82345878

IUPAC4-(3-methylbutyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-5-amine
SMILESCC(C)CCN1CC(C(C)C)Oc2cccc(N)c21
InChIInChI=1S/C16H26N2O/c1-11(2)8-9-18-10-15(12(3)4)19-14-7-5-6-13(17)16(14)18/h5-7,11-12,15H,8-10,17H2,1-4H3
InChIKeyBDBNLBPYNLNROR-UHFFFAOYSA-N
MW262.40 g/mol
LogP3.54
Rot. Bonds4

About 4-(3-methylbutyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-5-amine

4-(3-methylbutyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-5-amine (PubChem CID 82345878) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 4-(3-methylbutyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-5-amine.

Molecular Properties

Compound Name4-(3-methylbutyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-5-amine
PubChem CID82345878
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name4-(3-methylbutyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-5-amine
SMILESCC(C)CCN1CC(C(C)C)Oc2cccc(N)c21
InChIInChI=1S/C16H26N2O/c1-11(2)8-9-18-10-15(12(3)4)19-14-7-5-6-13(17)16(14)18/h5-7,11-12,15H,8-10,17H2,1-4H3
InChIKeyBDBNLBPYNLNROR-UHFFFAOYSA-N
XLogP3.54
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-5-amine?
The IUPAC name of 4-(3-methylbutyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-5-amine (CID 82345878) is 4-(3-methylbutyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-5-amine.
What is the SMILES notation for 4-(3-methylbutyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-5-amine?
The canonical SMILES for 4-(3-methylbutyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-5-amine is CC(C)CCN1CC(C(C)C)Oc2cccc(N)c21.
What is the InChIKey of 4-(3-methylbutyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-5-amine?
The InChIKey is BDBNLBPYNLNROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-11(2)8-9-18-10-15(12(3)4)19-14-7-5-6-13(17)16(14)18/h5-7,11-12,15H,8-10,17H2,1-4H3.
What are the key properties of 4-(3-methylbutyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-5-amine?
4-(3-methylbutyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-5-amine has a molecular weight of 262.40 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-5-amine is sourced from PubChem (CID 82345878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).