3-[4-(aminomethyl)-2-methoxyphenyl]-1,1-diethylurea

C13H21N3O2 — CID 104848503

IUPAC3-[4-(aminomethyl)-2-methoxyphenyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc(CN)cc1OC
InChIInChI=1S/C13H21N3O2/c1-4-16(5-2)13(17)15-11-7-6-10(9-14)8-12(11)18-3/h6-8H,4-5,9,14H2,1-3H3,(H,15,17)
InChIKeyQVRPDVFKESSZMG-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.03
Rot. Bonds5

About 3-[4-(aminomethyl)-2-methoxyphenyl]-1,1-diethylurea

3-[4-(aminomethyl)-2-methoxyphenyl]-1,1-diethylurea (PubChem CID 104848503) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-2-methoxyphenyl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[4-(aminomethyl)-2-methoxyphenyl]-1,1-diethylurea
PubChem CID104848503
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name3-[4-(aminomethyl)-2-methoxyphenyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc(CN)cc1OC
InChIInChI=1S/C13H21N3O2/c1-4-16(5-2)13(17)15-11-7-6-10(9-14)8-12(11)18-3/h6-8H,4-5,9,14H2,1-3H3,(H,15,17)
InChIKeyQVRPDVFKESSZMG-UHFFFAOYSA-N
XLogP2.03
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-cyano-2-methoxyphenyl)-1,1-diethylurea
CID 104844636
3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,1-diethylurea
CID 79153893
N-[4-(diethylcarbamoylamino)-2-methoxyphenyl]acetamide
CID 47222814
1-[4-(aminomethyl)-2-methoxyphenyl]-3-tert-butylurea
CID 113460330
3-[4-(aminomethyl)phenyl]-1,1-diethylurea
CID 43133027
N-[4-(aminomethyl)-2-methoxyphenyl]-3,5-dihydroxybenzamide
CID 107702112
3-(5-bromo-2-methoxyphenyl)-1,1-diethylurea
CID 60562444
1-ethyl-1-(2-hydroxy-2-methylpropyl)-3-(2-methoxy-4-methylphenyl)urea
CID 111926113
N-[4-(aminomethyl)-2-methoxyphenyl]azepane-1-carboxamide
CID 104848512
1-[4-(aminomethyl)-2-methoxyphenyl]-3-(4-fluorophenyl)urea
CID 104848502
3-(2,4-dibromo-5-methoxyphenyl)-1,1-diethylurea
CID 103412392
3-[4-(diethylamino)-2-methoxyphenyl]-1,1-bis(2-hydroxyethyl)urea
CID 91733734

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-2-methoxyphenyl]-1,1-diethylurea?
The IUPAC name of 3-[4-(aminomethyl)-2-methoxyphenyl]-1,1-diethylurea (CID 104848503) is 3-[4-(aminomethyl)-2-methoxyphenyl]-1,1-diethylurea.
What is the SMILES notation for 3-[4-(aminomethyl)-2-methoxyphenyl]-1,1-diethylurea?
The canonical SMILES for 3-[4-(aminomethyl)-2-methoxyphenyl]-1,1-diethylurea is CCN(CC)C(=O)Nc1ccc(CN)cc1OC.
What is the InChIKey of 3-[4-(aminomethyl)-2-methoxyphenyl]-1,1-diethylurea?
The InChIKey is QVRPDVFKESSZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-4-16(5-2)13(17)15-11-7-6-10(9-14)8-12(11)18-3/h6-8H,4-5,9,14H2,1-3H3,(H,15,17).
What are the key properties of 3-[4-(aminomethyl)-2-methoxyphenyl]-1,1-diethylurea?
3-[4-(aminomethyl)-2-methoxyphenyl]-1,1-diethylurea has a molecular weight of 251.33 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-2-methoxyphenyl]-1,1-diethylurea is sourced from PubChem (CID 104848503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).