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

C15H23N3O2 — CID 61340045

IUPAC3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(oxan-4-yl)urea
SMILESCC(N)c1ccc(NC(=O)N(C)C2CCOCC2)cc1
InChIInChI=1S/C15H23N3O2/c1-11(16)12-3-5-13(6-4-12)17-15(19)18(2)14-7-9-20-10-8-14/h3-6,11,14H,7-10,16H2,1-2H3,(H,17,19)
InChIKeyXNSOVAZZLHCNDA-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.35
Rot. Bonds3

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

3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(oxan-4-yl)urea (PubChem CID 61340045) 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-(oxan-4-yl)urea.

Molecular Properties

Compound Name3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(oxan-4-yl)urea
PubChem CID61340045
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(oxan-4-yl)urea
SMILESCC(N)c1ccc(NC(=O)N(C)C2CCOCC2)cc1
InChIInChI=1S/C15H23N3O2/c1-11(16)12-3-5-13(6-4-12)17-15(19)18(2)14-7-9-20-10-8-14/h3-6,11,14H,7-10,16H2,1-2H3,(H,17,19)
InChIKeyXNSOVAZZLHCNDA-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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Related Compounds

3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(2-methyloxolan-3-yl)urea
CID 82747860
3-[4-[1-(ethylamino)ethyl]phenyl]-1-methyl-1-(oxolan-3-yl)urea
CID 82730912
N-[4-[(1S)-1-aminoethyl]phenyl]-N-methyloxan-4-amine
CID 55189766
1-cyclopentyl-1-methyl-3-[4-[1-(methylamino)ethyl]phenyl]urea
CID 61339495
2-chloro-5-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid
CID 61202978
3-(4-aminophenyl)-1-cycloheptyl-1-methylurea
CID 43614356
3-(3-aminophenyl)-1-methyl-1-(oxolan-3-yl)urea
CID 82739651
1-cyclohexyl-1-methyl-3-(4-sulfamoylphenyl)urea
CID 27869234
2-[3-[[methyl(oxan-4-yl)carbamoyl]amino]phenyl]acetic acid
CID 65345726
N-[4-[oxan-4-yl(propan-2-ylcarbamoyl)amino]phenyl]acetamide
CID 113095241
3-[4-(1-aminoethyl)phenyl]-1-(cyclobutylmethyl)-1-ethylurea
CID 107400737
2-amino-N-[1-[4-(diethylcarbamoylamino)phenyl]ethyl]-2-(oxan-4-yl)acetamide
CID 120788514

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(oxan-4-yl)urea?
The IUPAC name of 3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(oxan-4-yl)urea (CID 61340045) is 3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(oxan-4-yl)urea.
What is the SMILES notation for 3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(oxan-4-yl)urea?
The canonical SMILES for 3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(oxan-4-yl)urea is CC(N)c1ccc(NC(=O)N(C)C2CCOCC2)cc1.
What is the InChIKey of 3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(oxan-4-yl)urea?
The InChIKey is XNSOVAZZLHCNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-11(16)12-3-5-13(6-4-12)17-15(19)18(2)14-7-9-20-10-8-14/h3-6,11,14H,7-10,16H2,1-2H3,(H,17,19).
What are the key properties of 3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(oxan-4-yl)urea?
3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(oxan-4-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-(oxan-4-yl)urea is sourced from PubChem (CID 61340045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).