1-amino-3-[(2,5-dimethylphenyl)methyl]urea

C10H15N3O — CID 115192596

IUPAC1-amino-3-[(2,5-dimethylphenyl)methyl]urea
SMILESCc1ccc(C)c(CNC(=O)NN)c1
InChIInChI=1S/C10H15N3O/c1-7-3-4-8(2)9(5-7)6-12-10(14)13-11/h3-5H,6,11H2,1-2H3,(H2,12,13,14)
InChIKeyJDWFXVWGPPCPLM-UHFFFAOYSA-N
MW193.25 g/mol
LogP0.98
Rot. Bonds2

About 1-amino-3-[(2,5-dimethylphenyl)methyl]urea

1-amino-3-[(2,5-dimethylphenyl)methyl]urea (PubChem CID 115192596) has the molecular formula C10H15N3O and a molecular weight of 193.25 g/mol. Its IUPAC name is 1-amino-3-[(2,5-dimethylphenyl)methyl]urea.

Molecular Properties

Compound Name1-amino-3-[(2,5-dimethylphenyl)methyl]urea
PubChem CID115192596
Molecular FormulaC10H15N3O
Molecular Weight193.25 g/mol
Exact Mass193.12
IUPAC Name1-amino-3-[(2,5-dimethylphenyl)methyl]urea
SMILESCc1ccc(C)c(CNC(=O)NN)c1
InChIInChI=1S/C10H15N3O/c1-7-3-4-8(2)9(5-7)6-12-10(14)13-11/h3-5H,6,11H2,1-2H3,(H2,12,13,14)
InChIKeyJDWFXVWGPPCPLM-UHFFFAOYSA-N
XLogP0.98
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2,5-dimethylphenyl)methylcarbamic acid
CID 67570724
N-[(2,5-dimethylphenyl)methyl]acetamide
CID 759326
1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylurea
CID 110774794
2-[(2,5-dimethylphenyl)methylamino]ethylurea
CID 83111203
ethyl 3-[(2,5-dimethylphenyl)methylamino]propanoate
CID 23052926
3-bromo-N-[(2,5-dimethylphenyl)methyl]propanamide
CID 82109130
1-(2,5-dimethylphenyl)-N-(hydrazinylmethyl)methanamine
CID 115260731
2-[(2,5-dimethylphenyl)methylamino]ethyl carbamate
CID 83210925
2-[(2,5-dimethylphenyl)methylcarbamoylamino]pentanoic acid
CID 60707388
4-amino-N-[(2,5-dimethylphenyl)methyl]-3-methylbutanamide
CID 115156350
1-[(2,5-dimethylphenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea
CID 46996826
1-[(2,5-dimethylphenyl)methyl]-3-[4-(4-hydroxyphenyl)butan-2-yl]urea
CID 168974029

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(2,5-dimethylphenyl)methyl]urea?
The IUPAC name of 1-amino-3-[(2,5-dimethylphenyl)methyl]urea (CID 115192596) is 1-amino-3-[(2,5-dimethylphenyl)methyl]urea.
What is the SMILES notation for 1-amino-3-[(2,5-dimethylphenyl)methyl]urea?
The canonical SMILES for 1-amino-3-[(2,5-dimethylphenyl)methyl]urea is Cc1ccc(C)c(CNC(=O)NN)c1.
What is the InChIKey of 1-amino-3-[(2,5-dimethylphenyl)methyl]urea?
The InChIKey is JDWFXVWGPPCPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O/c1-7-3-4-8(2)9(5-7)6-12-10(14)13-11/h3-5H,6,11H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-amino-3-[(2,5-dimethylphenyl)methyl]urea?
1-amino-3-[(2,5-dimethylphenyl)methyl]urea has a molecular weight of 193.25 g/mol, XLogP of 0.98, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(2,5-dimethylphenyl)methyl]urea is sourced from PubChem (CID 115192596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).