tert-butyl 2-[4-[bis(2-hydroxyethyl)amino]phenyl]acetate

C16H25NO4 — CID 10756299

IUPACtert-butyl 2-[4-[bis(2-hydroxyethyl)amino]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(N(CCO)CCO)cc1
InChIInChI=1S/C16H25NO4/c1-16(2,3)21-15(20)12-13-4-6-14(7-5-13)17(8-10-18)9-11-19/h4-7,18-19H,8-12H2,1-3H3
InChIKeyINRBXDPNBCVEHK-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.36
Rot. Bonds7

About tert-butyl 2-[4-[bis(2-hydroxyethyl)amino]phenyl]acetate

tert-butyl 2-[4-[bis(2-hydroxyethyl)amino]phenyl]acetate (PubChem CID 10756299) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is tert-butyl 2-[4-[bis(2-hydroxyethyl)amino]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[bis(2-hydroxyethyl)amino]phenyl]acetate
PubChem CID10756299
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nametert-butyl 2-[4-[bis(2-hydroxyethyl)amino]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(N(CCO)CCO)cc1
InChIInChI=1S/C16H25NO4/c1-16(2,3)21-15(20)12-13-4-6-14(7-5-13)17(8-10-18)9-11-19/h4-7,18-19H,8-12H2,1-3H3
InChIKeyINRBXDPNBCVEHK-UHFFFAOYSA-N
XLogP1.36
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[bis(2-hydroxyethyl)amino]phenyl]acetate?
The IUPAC name of tert-butyl 2-[4-[bis(2-hydroxyethyl)amino]phenyl]acetate (CID 10756299) is tert-butyl 2-[4-[bis(2-hydroxyethyl)amino]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[bis(2-hydroxyethyl)amino]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[bis(2-hydroxyethyl)amino]phenyl]acetate is CC(C)(C)OC(=O)Cc1ccc(N(CCO)CCO)cc1.
What is the InChIKey of tert-butyl 2-[4-[bis(2-hydroxyethyl)amino]phenyl]acetate?
The InChIKey is INRBXDPNBCVEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-16(2,3)21-15(20)12-13-4-6-14(7-5-13)17(8-10-18)9-11-19/h4-7,18-19H,8-12H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[bis(2-hydroxyethyl)amino]phenyl]acetate?
tert-butyl 2-[4-[bis(2-hydroxyethyl)amino]phenyl]acetate has a molecular weight of 295.38 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[bis(2-hydroxyethyl)amino]phenyl]acetate is sourced from PubChem (CID 10756299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).