3-[3-(aminomethyl)phenyl]-1-(2-ethoxyethyl)-1-methylurea

C13H21N3O2 — CID 81056992

IUPAC3-[3-(aminomethyl)phenyl]-1-(2-ethoxyethyl)-1-methylurea
SMILESCCOCCN(C)C(=O)Nc1cccc(CN)c1
InChIInChI=1S/C13H21N3O2/c1-3-18-8-7-16(2)13(17)15-12-6-4-5-11(9-12)10-14/h4-6,9H,3,7-8,10,14H2,1-2H3,(H,15,17)
InChIKeyAVMPLTRGLLQKBO-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.65
Rot. Bonds6

About 3-[3-(aminomethyl)phenyl]-1-(2-ethoxyethyl)-1-methylurea

3-[3-(aminomethyl)phenyl]-1-(2-ethoxyethyl)-1-methylurea (PubChem CID 81056992) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[3-(aminomethyl)phenyl]-1-(2-ethoxyethyl)-1-methylurea.

Molecular Properties

Compound Name3-[3-(aminomethyl)phenyl]-1-(2-ethoxyethyl)-1-methylurea
PubChem CID81056992
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name3-[3-(aminomethyl)phenyl]-1-(2-ethoxyethyl)-1-methylurea
SMILESCCOCCN(C)C(=O)Nc1cccc(CN)c1
InChIInChI=1S/C13H21N3O2/c1-3-18-8-7-16(2)13(17)15-12-6-4-5-11(9-12)10-14/h4-6,9H,3,7-8,10,14H2,1-2H3,(H,15,17)
InChIKeyAVMPLTRGLLQKBO-UHFFFAOYSA-N
XLogP1.65
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(aminomethyl)phenyl]-1-(3-methoxypropyl)-1-methylurea
CID 55140706
1-(2-ethoxyethyl)-1-methyl-3-[3-[1-(methylamino)ethyl]phenyl]urea
CID 81062754
1-(2-ethoxyethyl)-3-[3-[1-(ethylamino)ethyl]phenyl]-1-methylurea
CID 81043707
2-[[3-(aminomethyl)phenyl]carbamoyl-ethylamino]-N,N-dimethylacetamide
CID 61449717
3-(3-ethylphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 111431118
3-[[3-(aminomethyl)phenyl]carbamoyl-methylamino]-N,2-dimethylpropanamide
CID 106916934
1-butyl-3-(3-ethylphenyl)-1-methylurea
CID 5202320
propyl N-[3-(aminomethyl)phenyl]carbamate
CID 43309364
N-[3-(aminomethyl)phenyl]acetamide;hydrochloride
CID 2760945
ethyl 2-[[2-[3-(aminomethyl)anilino]-2-oxoethyl]-methylamino]acetate
CID 63380543
1-[3-(aminomethyl)phenyl]-3-(dimethylamino)urea
CID 83017155
N-[4-(aminomethyl)phenyl]-2-[2-ethoxyethyl(methyl)amino]acetamide
CID 81058978

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)phenyl]-1-(2-ethoxyethyl)-1-methylurea?
The IUPAC name of 3-[3-(aminomethyl)phenyl]-1-(2-ethoxyethyl)-1-methylurea (CID 81056992) is 3-[3-(aminomethyl)phenyl]-1-(2-ethoxyethyl)-1-methylurea.
What is the SMILES notation for 3-[3-(aminomethyl)phenyl]-1-(2-ethoxyethyl)-1-methylurea?
The canonical SMILES for 3-[3-(aminomethyl)phenyl]-1-(2-ethoxyethyl)-1-methylurea is CCOCCN(C)C(=O)Nc1cccc(CN)c1.
What is the InChIKey of 3-[3-(aminomethyl)phenyl]-1-(2-ethoxyethyl)-1-methylurea?
The InChIKey is AVMPLTRGLLQKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-3-18-8-7-16(2)13(17)15-12-6-4-5-11(9-12)10-14/h4-6,9H,3,7-8,10,14H2,1-2H3,(H,15,17).
What are the key properties of 3-[3-(aminomethyl)phenyl]-1-(2-ethoxyethyl)-1-methylurea?
3-[3-(aminomethyl)phenyl]-1-(2-ethoxyethyl)-1-methylurea has a molecular weight of 251.33 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)phenyl]-1-(2-ethoxyethyl)-1-methylurea is sourced from PubChem (CID 81056992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).