4-[2-[2-(2-pyrrolidin-1-ylethoxy)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine

C18H30N4O2 — CID 118889002

IUPAC4-[2-[2-(2-pyrrolidin-1-ylethoxy)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
SMILESNc1ccc2c(c1)OCCN2CCNCCOCCN1CCCC1
InChIInChI=1S/C18H30N4O2/c19-16-3-4-17-18(15-16)24-14-11-22(17)9-5-20-6-12-23-13-10-21-7-1-2-8-21/h3-4,15,20H,1-2,5-14,19H2
InChIKeyNYGUZBCPJSVUSD-UHFFFAOYSA-N
MW334.46 g/mol
LogP1.17
Rot. Bonds9

About 4-[2-[2-(2-pyrrolidin-1-ylethoxy)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine

4-[2-[2-(2-pyrrolidin-1-ylethoxy)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine (PubChem CID 118889002) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 4-[2-[2-(2-pyrrolidin-1-ylethoxy)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine.

Molecular Properties

Compound Name4-[2-[2-(2-pyrrolidin-1-ylethoxy)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
PubChem CID118889002
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name4-[2-[2-(2-pyrrolidin-1-ylethoxy)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
SMILESNc1ccc2c(c1)OCCN2CCNCCOCCN1CCCC1
InChIInChI=1S/C18H30N4O2/c19-16-3-4-17-18(15-16)24-14-11-22(17)9-5-20-6-12-23-13-10-21-7-1-2-8-21/h3-4,15,20H,1-2,5-14,19H2
InChIKeyNYGUZBCPJSVUSD-UHFFFAOYSA-N
XLogP1.17
TPSA62.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[2-[2-(2-morpholin-4-ylethoxy)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 118888988
4-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 118888984
4-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 121428338
N'-[3-[2-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethylamino]ethoxy]propyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine
CID 145102071
N-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 118888980
4-[2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)propoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 121428279
4-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propylamino]propyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 121428305
4-[5-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]pentyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 159216543
5-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-ol
CID 118888976
2-(2-pyrrolidin-1-ylethoxy)-N-[2-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]ethyl]ethanamine
CID 118891597
4-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 141485340
2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethanol;2-chlorobenzene-1,4-diamine
CID 158828990

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2-pyrrolidin-1-ylethoxy)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine?
The IUPAC name of 4-[2-[2-(2-pyrrolidin-1-ylethoxy)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine (CID 118889002) is 4-[2-[2-(2-pyrrolidin-1-ylethoxy)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine.
What is the SMILES notation for 4-[2-[2-(2-pyrrolidin-1-ylethoxy)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine?
The canonical SMILES for 4-[2-[2-(2-pyrrolidin-1-ylethoxy)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine is Nc1ccc2c(c1)OCCN2CCNCCOCCN1CCCC1.
What is the InChIKey of 4-[2-[2-(2-pyrrolidin-1-ylethoxy)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine?
The InChIKey is NYGUZBCPJSVUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2/c19-16-3-4-17-18(15-16)24-14-11-22(17)9-5-20-6-12-23-13-10-21-7-1-2-8-21/h3-4,15,20H,1-2,5-14,19H2.
What are the key properties of 4-[2-[2-(2-pyrrolidin-1-ylethoxy)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine?
4-[2-[2-(2-pyrrolidin-1-ylethoxy)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine has a molecular weight of 334.46 g/mol, XLogP of 1.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2-pyrrolidin-1-ylethoxy)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine is sourced from PubChem (CID 118889002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).