ethane;ethyl 2-[4-amino-3-(oxan-4-ylamino)phenoxy]acetate;molecular hydrogen;hydrate

C17H32N2O5 — CID 144774801

IUPACethane;ethyl 2-[4-amino-3-(oxan-4-ylamino)phenoxy]acetate;molecular hydrogen;hydrate
SMILESCC.CCOC(=O)COc1ccc(N)c(NC2CCOCC2)c1.O.[H][H]
InChIInChI=1S/C15H22N2O4.C2H6.H2O.H2/c1-2-20-15(18)10-21-12-3-4-13(16)14(9-12)17-11-5-7-19-8-6-11;1-2;;/h3-4,9,11,17H,2,5-8,10,16H2,1H3;1-2H3;1H2;1H
InChIKeyMRZHVSCUFWKBJW-UHFFFAOYSA-N
MW344.45 g/mol
LogP2.25
Rot. Bonds6

About ethane;ethyl 2-[4-amino-3-(oxan-4-ylamino)phenoxy]acetate;molecular hydrogen;hydrate

ethane;ethyl 2-[4-amino-3-(oxan-4-ylamino)phenoxy]acetate;molecular hydrogen;hydrate (PubChem CID 144774801) has the molecular formula C17H32N2O5 and a molecular weight of 344.45 g/mol. Its IUPAC name is ethane;ethyl 2-[4-amino-3-(oxan-4-ylamino)phenoxy]acetate;molecular hydrogen;hydrate.

Molecular Properties

Compound Nameethane;ethyl 2-[4-amino-3-(oxan-4-ylamino)phenoxy]acetate;molecular hydrogen;hydrate
PubChem CID144774801
Molecular FormulaC17H32N2O5
Molecular Weight344.45 g/mol
Exact Mass344.23
IUPAC Nameethane;ethyl 2-[4-amino-3-(oxan-4-ylamino)phenoxy]acetate;molecular hydrogen;hydrate
SMILESCC.CCOC(=O)COc1ccc(N)c(NC2CCOCC2)c1.O.[H][H]
InChIInChI=1S/C15H22N2O4.C2H6.H2O.H2/c1-2-20-15(18)10-21-12-3-4-13(16)14(9-12)17-11-5-7-19-8-6-11;1-2;;/h3-4,9,11,17H,2,5-8,10,16H2,1H3;1-2H3;1H2;1H
InChIKeyMRZHVSCUFWKBJW-UHFFFAOYSA-N
XLogP2.25
TPSA114.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-amino-4-[(4,4-difluorocyclohexyl)amino]phenoxy]acetate
CID 166450749
ethyl 4-amino-3-(oxan-4-ylamino)benzoate
CID 82784831
ethyl 2-(4-amino-3-methylphenoxy)acetate;hydrochloride
CID 70346506
ethyl 2-[4-amino-3-(1,3-dioxolan-2-yl)phenoxy]acetate
CID 10611863
ethyl 2-[5-amino-2-(oxan-4-yloxy)phenoxy]acetate
CID 59442324
2-amino-5-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 107077178
4-amino-N,N-dimethyl-3-(oxan-4-ylamino)benzamide
CID 63360793
ethyl 2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]acetate
CID 63097126
ethyl 2-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]acetate
CID 63094984
methyl 5-amino-2-(oxan-4-ylamino)benzoate
CID 61305371
N-(4-ethoxy-2-methylphenyl)oxolan-3-amine
CID 63335587
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[4-amino-3-(oxan-4-ylamino)phenoxy]acetate;molecular hydrogen;hydrate?
The IUPAC name of ethane;ethyl 2-[4-amino-3-(oxan-4-ylamino)phenoxy]acetate;molecular hydrogen;hydrate (CID 144774801) is ethane;ethyl 2-[4-amino-3-(oxan-4-ylamino)phenoxy]acetate;molecular hydrogen;hydrate.
What is the SMILES notation for ethane;ethyl 2-[4-amino-3-(oxan-4-ylamino)phenoxy]acetate;molecular hydrogen;hydrate?
The canonical SMILES for ethane;ethyl 2-[4-amino-3-(oxan-4-ylamino)phenoxy]acetate;molecular hydrogen;hydrate is CC.CCOC(=O)COc1ccc(N)c(NC2CCOCC2)c1.O.[H][H].
What is the InChIKey of ethane;ethyl 2-[4-amino-3-(oxan-4-ylamino)phenoxy]acetate;molecular hydrogen;hydrate?
The InChIKey is MRZHVSCUFWKBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4.C2H6.H2O.H2/c1-2-20-15(18)10-21-12-3-4-13(16)14(9-12)17-11-5-7-19-8-6-11;1-2;;/h3-4,9,11,17H,2,5-8,10,16H2,1H3;1-2H3;1H2;1H.
What are the key properties of ethane;ethyl 2-[4-amino-3-(oxan-4-ylamino)phenoxy]acetate;molecular hydrogen;hydrate?
ethane;ethyl 2-[4-amino-3-(oxan-4-ylamino)phenoxy]acetate;molecular hydrogen;hydrate has a molecular weight of 344.45 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[4-amino-3-(oxan-4-ylamino)phenoxy]acetate;molecular hydrogen;hydrate is sourced from PubChem (CID 144774801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).