1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-methylphenoxy)methyl]urea

C17H21N3O2 — CID 108892925

IUPAC1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-methylphenoxy)methyl]urea
SMILESCc1ccc(OCNC(=O)NCc2cccc(CN)c2)cc1
InChIInChI=1S/C17H21N3O2/c1-13-5-7-16(8-6-13)22-12-20-17(21)19-11-15-4-2-3-14(9-15)10-18/h2-9H,10-12,18H2,1H3,(H2,19,20,21)
InChIKeyREXTUCGZLNLCLC-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.29
Rot. Bonds6

About 1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-methylphenoxy)methyl]urea

1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-methylphenoxy)methyl]urea (PubChem CID 108892925) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-methylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-methylphenoxy)methyl]urea
PubChem CID108892925
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-methylphenoxy)methyl]urea
SMILESCc1ccc(OCNC(=O)NCc2cccc(CN)c2)cc1
InChIInChI=1S/C17H21N3O2/c1-13-5-7-16(8-6-13)22-12-20-17(21)19-11-15-4-2-3-14(9-15)10-18/h2-9H,10-12,18H2,1H3,(H2,19,20,21)
InChIKeyREXTUCGZLNLCLC-UHFFFAOYSA-N
XLogP2.29
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(3-methylphenyl)methyl]-3-[(4-propylphenoxy)methyl]urea
CID 108879664
N'-[[3-(aminomethyl)phenyl]methyl]-N-[(4-methylphenyl)methyl]oxamide
CID 108518093
ethyl 4-[[(4-methylphenoxy)methylcarbamoylamino]methyl]benzoate
CID 108893112
1-[[3-(aminomethyl)phenyl]methyl]-3-(cyanomethyl)urea
CID 108864734
4-methoxy-N-[[3-[[(4-methylphenyl)methylcarbamoylamino]methyl]phenyl]methyl]benzamide
CID 23988040
1-[[3-(aminomethyl)phenyl]methyl]-3-tert-butylurea
CID 43589459
1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-bromophenyl)methyl]urea
CID 108899439
ethane;ethyl N-[[3-(aminomethyl)phenyl]methyl]carbamate
CID 142192151
ethyl 2-[(4-methylphenoxy)methylcarbamoylamino]acetate
CID 108893109
N-[[3-(aminomethyl)phenyl]methyl]-2-hydroxy-4-methylbenzamide
CID 43589395
1-(3-chloropropyl)-3-[(4-methylphenoxy)methyl]urea
CID 108892893
1,3-bis[[3-(2-aminoethyl)phenyl]methyl]urea
CID 159960728

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-methylphenoxy)methyl]urea?
The IUPAC name of 1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-methylphenoxy)methyl]urea (CID 108892925) is 1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-methylphenoxy)methyl]urea.
What is the SMILES notation for 1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-methylphenoxy)methyl]urea?
The canonical SMILES for 1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-methylphenoxy)methyl]urea is Cc1ccc(OCNC(=O)NCc2cccc(CN)c2)cc1.
What is the InChIKey of 1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-methylphenoxy)methyl]urea?
The InChIKey is REXTUCGZLNLCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-13-5-7-16(8-6-13)22-12-20-17(21)19-11-15-4-2-3-14(9-15)10-18/h2-9H,10-12,18H2,1H3,(H2,19,20,21).
What are the key properties of 1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-methylphenoxy)methyl]urea?
1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-methylphenoxy)methyl]urea has a molecular weight of 299.37 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-methylphenoxy)methyl]urea is sourced from PubChem (CID 108892925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).