1-(2-aminoethyl)-1-propyl-3-[3-(trifluoromethyl)phenyl]urea

C13H18F3N3O — CID 61349730

IUPAC1-(2-aminoethyl)-1-propyl-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCN(CCN)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H18F3N3O/c1-2-7-19(8-6-17)12(20)18-11-5-3-4-10(9-11)13(14,15)16/h3-5,9H,2,6-8,17H2,1H3,(H,18,20)
InChIKeyNLAXVUNZELMVQW-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.91
Rot. Bonds5

About 1-(2-aminoethyl)-1-propyl-3-[3-(trifluoromethyl)phenyl]urea

1-(2-aminoethyl)-1-propyl-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 61349730) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 1-(2-aminoethyl)-1-propyl-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-aminoethyl)-1-propyl-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID61349730
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name1-(2-aminoethyl)-1-propyl-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCN(CCN)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H18F3N3O/c1-2-7-19(8-6-17)12(20)18-11-5-3-4-10(9-11)13(14,15)16/h3-5,9H,2,6-8,17H2,1H3,(H,18,20)
InChIKeyNLAXVUNZELMVQW-UHFFFAOYSA-N
XLogP2.91
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3,5-bis(trifluoromethyl)phenyl]-1,1-dipropylurea
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1-(2-aminoethyl)-1-ethyl-3-(3-methylphenyl)urea
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CID 98133141
1-ethyl-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea
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CID 13424059
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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-1-propyl-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2-aminoethyl)-1-propyl-3-[3-(trifluoromethyl)phenyl]urea (CID 61349730) is 1-(2-aminoethyl)-1-propyl-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(2-aminoethyl)-1-propyl-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2-aminoethyl)-1-propyl-3-[3-(trifluoromethyl)phenyl]urea is CCCN(CCN)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(2-aminoethyl)-1-propyl-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is NLAXVUNZELMVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-2-7-19(8-6-17)12(20)18-11-5-3-4-10(9-11)13(14,15)16/h3-5,9H,2,6-8,17H2,1H3,(H,18,20).
What are the key properties of 1-(2-aminoethyl)-1-propyl-3-[3-(trifluoromethyl)phenyl]urea?
1-(2-aminoethyl)-1-propyl-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 289.30 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-1-propyl-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 61349730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).