2-ethyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazin-7-amine

C16H25N3O — CID 82025387

IUPAC2-ethyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazin-7-amine
SMILESCCC1CN(CCN2CCCC2)c2ccc(N)cc2O1
InChIInChI=1S/C16H25N3O/c1-2-14-12-19(10-9-18-7-3-4-8-18)15-6-5-13(17)11-16(15)20-14/h5-6,11,14H,2-4,7-10,12,17H2,1H3
InChIKeySTSJVDNTCHEEJO-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.34
Rot. Bonds4

About 2-ethyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazin-7-amine

2-ethyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazin-7-amine (PubChem CID 82025387) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 2-ethyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazin-7-amine.

Molecular Properties

Compound Name2-ethyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazin-7-amine
PubChem CID82025387
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name2-ethyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazin-7-amine
SMILESCCC1CN(CCN2CCCC2)c2ccc(N)cc2O1
InChIInChI=1S/C16H25N3O/c1-2-14-12-19(10-9-18-7-3-4-8-18)15-6-5-13(17)11-16(15)20-14/h5-6,11,14H,2-4,7-10,12,17H2,1H3
InChIKeySTSJVDNTCHEEJO-UHFFFAOYSA-N
XLogP2.34
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-4-pentyl-2,3-dihydro-1,4-benzoxazin-7-amine
CID 82025271
2-ethyl-4-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-7-amine
CID 82025339
6-amino-2-ethyl-4-(2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 82019372
4-[(4-chlorophenyl)methyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-amine
CID 82025212
4-[7-(aminomethyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
CID 82339186
4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 118888984
4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 173113216
[2-ethyl-4-(2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine
CID 82339178
4-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 141485340
[2,2-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3H-1,4-benzoxazin-7-yl]methanamine
CID 82339135
4-[2-[2-(2-pyrrolidin-1-ylethoxy)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 118889002
3-N,4-dimethyl-3-N-(2-pyrrolidin-1-ylethyl)benzene-1,3-diamine
CID 63206743

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazin-7-amine?
The IUPAC name of 2-ethyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazin-7-amine (CID 82025387) is 2-ethyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazin-7-amine.
What is the SMILES notation for 2-ethyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazin-7-amine?
The canonical SMILES for 2-ethyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazin-7-amine is CCC1CN(CCN2CCCC2)c2ccc(N)cc2O1.
What is the InChIKey of 2-ethyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazin-7-amine?
The InChIKey is STSJVDNTCHEEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-2-14-12-19(10-9-18-7-3-4-8-18)15-6-5-13(17)11-16(15)20-14/h5-6,11,14H,2-4,7-10,12,17H2,1H3.
What are the key properties of 2-ethyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazin-7-amine?
2-ethyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazin-7-amine has a molecular weight of 275.40 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazin-7-amine is sourced from PubChem (CID 82025387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).