2-[3-[butyl(ethyl)amino]phenoxy]ethyl phenyl carbonate

C21H27NO4 — CID 70632027

IUPAC2-[3-[butyl(ethyl)amino]phenoxy]ethyl phenyl carbonate
SMILESCCCCN(CC)c1cccc(OCCOC(=O)Oc2ccccc2)c1
InChIInChI=1S/C21H27NO4/c1-3-5-14-22(4-2)18-10-9-13-20(17-18)24-15-16-25-21(23)26-19-11-7-6-8-12-19/h6-13,17H,3-5,14-16H2,1-2H3
InChIKeyJTIVQYSYQXIHMU-UHFFFAOYSA-N
MW357.45 g/mol
LogP4.91
Rot. Bonds10

About 2-[3-[butyl(ethyl)amino]phenoxy]ethyl phenyl carbonate

2-[3-[butyl(ethyl)amino]phenoxy]ethyl phenyl carbonate (PubChem CID 70632027) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-[3-[butyl(ethyl)amino]phenoxy]ethyl phenyl carbonate.

Molecular Properties

Compound Name2-[3-[butyl(ethyl)amino]phenoxy]ethyl phenyl carbonate
PubChem CID70632027
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name2-[3-[butyl(ethyl)amino]phenoxy]ethyl phenyl carbonate
SMILESCCCCN(CC)c1cccc(OCCOC(=O)Oc2ccccc2)c1
InChIInChI=1S/C21H27NO4/c1-3-5-14-22(4-2)18-10-9-13-20(17-18)24-15-16-25-21(23)26-19-11-7-6-8-12-19/h6-13,17H,3-5,14-16H2,1-2H3
InChIKeyJTIVQYSYQXIHMU-UHFFFAOYSA-N
XLogP4.91
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(N-butyl-3-ethoxyanilino)ethyl phenyl carbonate
CID 54526782
4-(N-butylanilino)butyl phenyl carbonate
CID 21419980
2-(3-chloro-N-ethylanilino)ethyl (3-chlorophenyl) carbonate
CID 54060935
2-(N-ethyl-3-methoxyanilino)ethyl (2-methylphenyl) carbonate
CID 54399203
2-(N-amino-3-butoxyanilino)acetic acid
CID 19829832
ethyl 3-[3-(diethylamino)phenoxy]propanoate
CID 43517017
3-[2-(dimethylamino)ethoxy]-N,N-diethylaniline
CID 141318125
phenyl 3-(3-butoxycarbonyloxyphenyl)propanoate
CID 174801424
3-(5-deuteriopentoxy)-N,N-diethylaniline
CID 163281862
N,N-diethyl-3-[2-(pentylamino)ethoxy]aniline
CID 63515922
hydrazinyl 3-[3-(diethylamino)phenoxy]propanoate
CID 66338016
2-[N-(2-bromoethyl)anilino]ethyl phenyl carbonate
CID 54221914

Frequently Asked Questions

What is the IUPAC name of 2-[3-[butyl(ethyl)amino]phenoxy]ethyl phenyl carbonate?
The IUPAC name of 2-[3-[butyl(ethyl)amino]phenoxy]ethyl phenyl carbonate (CID 70632027) is 2-[3-[butyl(ethyl)amino]phenoxy]ethyl phenyl carbonate.
What is the SMILES notation for 2-[3-[butyl(ethyl)amino]phenoxy]ethyl phenyl carbonate?
The canonical SMILES for 2-[3-[butyl(ethyl)amino]phenoxy]ethyl phenyl carbonate is CCCCN(CC)c1cccc(OCCOC(=O)Oc2ccccc2)c1.
What is the InChIKey of 2-[3-[butyl(ethyl)amino]phenoxy]ethyl phenyl carbonate?
The InChIKey is JTIVQYSYQXIHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-3-5-14-22(4-2)18-10-9-13-20(17-18)24-15-16-25-21(23)26-19-11-7-6-8-12-19/h6-13,17H,3-5,14-16H2,1-2H3.
What are the key properties of 2-[3-[butyl(ethyl)amino]phenoxy]ethyl phenyl carbonate?
2-[3-[butyl(ethyl)amino]phenoxy]ethyl phenyl carbonate has a molecular weight of 357.45 g/mol, XLogP of 4.91, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[butyl(ethyl)amino]phenoxy]ethyl phenyl carbonate is sourced from PubChem (CID 70632027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).