4-heptyl-2,2-dimethyl-3H-1,4-benzoxazin-5-amine

C17H28N2O — CID 82345815

IUPAC4-heptyl-2,2-dimethyl-3H-1,4-benzoxazin-5-amine
SMILESCCCCCCCN1CC(C)(C)Oc2cccc(N)c21
InChIInChI=1S/C17H28N2O/c1-4-5-6-7-8-12-19-13-17(2,3)20-15-11-9-10-14(18)16(15)19/h9-11H,4-8,12-13,18H2,1-3H3
InChIKeyIGSMZSRTHAVUQZ-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.22
Rot. Bonds6

About 4-heptyl-2,2-dimethyl-3H-1,4-benzoxazin-5-amine

4-heptyl-2,2-dimethyl-3H-1,4-benzoxazin-5-amine (PubChem CID 82345815) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 4-heptyl-2,2-dimethyl-3H-1,4-benzoxazin-5-amine.

Molecular Properties

Compound Name4-heptyl-2,2-dimethyl-3H-1,4-benzoxazin-5-amine
PubChem CID82345815
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name4-heptyl-2,2-dimethyl-3H-1,4-benzoxazin-5-amine
SMILESCCCCCCCN1CC(C)(C)Oc2cccc(N)c21
InChIInChI=1S/C17H28N2O/c1-4-5-6-7-8-12-19-13-17(2,3)20-15-11-9-10-14(18)16(15)19/h9-11H,4-8,12-13,18H2,1-3H3
InChIKeyIGSMZSRTHAVUQZ-UHFFFAOYSA-N
XLogP4.22
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-heptyl-2,2-dimethyl-3H-1,4-benzoxazin-5-amine?
The IUPAC name of 4-heptyl-2,2-dimethyl-3H-1,4-benzoxazin-5-amine (CID 82345815) is 4-heptyl-2,2-dimethyl-3H-1,4-benzoxazin-5-amine.
What is the SMILES notation for 4-heptyl-2,2-dimethyl-3H-1,4-benzoxazin-5-amine?
The canonical SMILES for 4-heptyl-2,2-dimethyl-3H-1,4-benzoxazin-5-amine is CCCCCCCN1CC(C)(C)Oc2cccc(N)c21.
What is the InChIKey of 4-heptyl-2,2-dimethyl-3H-1,4-benzoxazin-5-amine?
The InChIKey is IGSMZSRTHAVUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-4-5-6-7-8-12-19-13-17(2,3)20-15-11-9-10-14(18)16(15)19/h9-11H,4-8,12-13,18H2,1-3H3.
What are the key properties of 4-heptyl-2,2-dimethyl-3H-1,4-benzoxazin-5-amine?
4-heptyl-2,2-dimethyl-3H-1,4-benzoxazin-5-amine has a molecular weight of 276.42 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-2,2-dimethyl-3H-1,4-benzoxazin-5-amine is sourced from PubChem (CID 82345815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).