2,2-diethyl-4-heptyl-3H-1,4-benzoxazin-7-amine

C19H32N2O — CID 82162228

IUPAC2,2-diethyl-4-heptyl-3H-1,4-benzoxazin-7-amine
SMILESCCCCCCCN1CC(CC)(CC)Oc2cc(N)ccc21
InChIInChI=1S/C19H32N2O/c1-4-7-8-9-10-13-21-15-19(5-2,6-3)22-18-14-16(20)11-12-17(18)21/h11-12,14H,4-10,13,15,20H2,1-3H3
InChIKeyXMBATEWAWMIEOK-UHFFFAOYSA-N
MW304.48 g/mol
LogP5.00
Rot. Bonds8

About 2,2-diethyl-4-heptyl-3H-1,4-benzoxazin-7-amine

2,2-diethyl-4-heptyl-3H-1,4-benzoxazin-7-amine (PubChem CID 82162228) has the molecular formula C19H32N2O and a molecular weight of 304.48 g/mol. Its IUPAC name is 2,2-diethyl-4-heptyl-3H-1,4-benzoxazin-7-amine.

Molecular Properties

Compound Name2,2-diethyl-4-heptyl-3H-1,4-benzoxazin-7-amine
PubChem CID82162228
Molecular FormulaC19H32N2O
Molecular Weight304.48 g/mol
Exact Mass304.25
IUPAC Name2,2-diethyl-4-heptyl-3H-1,4-benzoxazin-7-amine
SMILESCCCCCCCN1CC(CC)(CC)Oc2cc(N)ccc21
InChIInChI=1S/C19H32N2O/c1-4-7-8-9-10-13-21-15-19(5-2,6-3)22-18-14-16(20)11-12-17(18)21/h11-12,14H,4-10,13,15,20H2,1-3H3
InChIKeyXMBATEWAWMIEOK-UHFFFAOYSA-N
XLogP5.00
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,2-diethyl-4-pentyl-3H-1,4-benzoxazin-7-amine
CID 82162223
2,2-diethyl-4-hexyl-3H-1,4-benzoxazin-6-amine
CID 82162242
4-butyl-2,2-diethyl-3H-1,4-benzoxazin-6-amine
CID 82162240
2,2-diethyl-4-(2-methylpropyl)-3H-1,4-benzoxazin-7-amine
CID 82162230
2,2-diethyl-4-pentyl-3H-1,4-benzoxazin-5-amine
CID 82162259
2-ethyl-4-pentyl-2,3-dihydro-1,4-benzoxazin-7-amine
CID 82025271
2,2-diethyl-4-(2-hydroxyethyl)-3H-1,4-benzoxazin-7-ol
CID 82162214
3-[2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)ethoxy]aniline
CID 82162518
1-heptyl-3,4-dihydro-2H-quinolin-7-amine
CID 62265158
4-heptyl-2,2-dimethyl-3H-1,4-benzoxazin-5-amine
CID 82345815
5-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-ol
CID 118888976
2,2-diethyl-4-(2-hydroxyethyl)-3H-1,4-benzoxazin-6-ol
CID 82162195

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-heptyl-3H-1,4-benzoxazin-7-amine?
The IUPAC name of 2,2-diethyl-4-heptyl-3H-1,4-benzoxazin-7-amine (CID 82162228) is 2,2-diethyl-4-heptyl-3H-1,4-benzoxazin-7-amine.
What is the SMILES notation for 2,2-diethyl-4-heptyl-3H-1,4-benzoxazin-7-amine?
The canonical SMILES for 2,2-diethyl-4-heptyl-3H-1,4-benzoxazin-7-amine is CCCCCCCN1CC(CC)(CC)Oc2cc(N)ccc21.
What is the InChIKey of 2,2-diethyl-4-heptyl-3H-1,4-benzoxazin-7-amine?
The InChIKey is XMBATEWAWMIEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O/c1-4-7-8-9-10-13-21-15-19(5-2,6-3)22-18-14-16(20)11-12-17(18)21/h11-12,14H,4-10,13,15,20H2,1-3H3.
What are the key properties of 2,2-diethyl-4-heptyl-3H-1,4-benzoxazin-7-amine?
2,2-diethyl-4-heptyl-3H-1,4-benzoxazin-7-amine has a molecular weight of 304.48 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-heptyl-3H-1,4-benzoxazin-7-amine is sourced from PubChem (CID 82162228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).