3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(2-methyloxolan-3-yl)urea

C15H23N3O2 — CID 82747860

IUPAC3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(2-methyloxolan-3-yl)urea
SMILESCC(N)c1ccc(NC(=O)N(C)C2CCOC2C)cc1
InChIInChI=1S/C15H23N3O2/c1-10(16)12-4-6-13(7-5-12)17-15(19)18(3)14-8-9-20-11(14)2/h4-7,10-11,14H,8-9,16H2,1-3H3,(H,17,19)
InChIKeyJAUNZPHUBNLNIE-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.35
Rot. Bonds3

About 3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(2-methyloxolan-3-yl)urea

3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(2-methyloxolan-3-yl)urea (PubChem CID 82747860) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(2-methyloxolan-3-yl)urea.

Molecular Properties

Compound Name3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(2-methyloxolan-3-yl)urea
PubChem CID82747860
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(2-methyloxolan-3-yl)urea
SMILESCC(N)c1ccc(NC(=O)N(C)C2CCOC2C)cc1
InChIInChI=1S/C15H23N3O2/c1-10(16)12-4-6-13(7-5-12)17-15(19)18(3)14-8-9-20-11(14)2/h4-7,10-11,14H,8-9,16H2,1-3H3,(H,17,19)
InChIKeyJAUNZPHUBNLNIE-UHFFFAOYSA-N
XLogP2.35
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(2-methyloxolan-3-yl)urea?
The IUPAC name of 3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(2-methyloxolan-3-yl)urea (CID 82747860) is 3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(2-methyloxolan-3-yl)urea.
What is the SMILES notation for 3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(2-methyloxolan-3-yl)urea?
The canonical SMILES for 3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(2-methyloxolan-3-yl)urea is CC(N)c1ccc(NC(=O)N(C)C2CCOC2C)cc1.
What is the InChIKey of 3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(2-methyloxolan-3-yl)urea?
The InChIKey is JAUNZPHUBNLNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-10(16)12-4-6-13(7-5-12)17-15(19)18(3)14-8-9-20-11(14)2/h4-7,10-11,14H,8-9,16H2,1-3H3,(H,17,19).
What are the key properties of 3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(2-methyloxolan-3-yl)urea?
3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(2-methyloxolan-3-yl)urea has a molecular weight of 277.37 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(2-methyloxolan-3-yl)urea is sourced from PubChem (CID 82747860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).