2-[(2,5-dimethylphenyl)methylamino]ethylurea

C12H19N3O — CID 83111203

IUPAC2-[(2,5-dimethylphenyl)methylamino]ethylurea
SMILESCc1ccc(C)c(CNCCNC(N)=O)c1
InChIInChI=1S/C12H19N3O/c1-9-3-4-10(2)11(7-9)8-14-5-6-15-12(13)16/h3-4,7,14H,5-6,8H2,1-2H3,(H3,13,15,16)
InChIKeyAEONBBLLEQULMW-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.06
Rot. Bonds5

About 2-[(2,5-dimethylphenyl)methylamino]ethylurea

2-[(2,5-dimethylphenyl)methylamino]ethylurea (PubChem CID 83111203) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methylamino]ethylurea.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methylamino]ethylurea
PubChem CID83111203
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name2-[(2,5-dimethylphenyl)methylamino]ethylurea
SMILESCc1ccc(C)c(CNCCNC(N)=O)c1
InChIInChI=1S/C12H19N3O/c1-9-3-4-10(2)11(7-9)8-14-5-6-15-12(13)16/h3-4,7,14H,5-6,8H2,1-2H3,(H3,13,15,16)
InChIKeyAEONBBLLEQULMW-UHFFFAOYSA-N
XLogP1.06
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-amino-3-[(2,5-dimethylphenyl)methyl]urea
CID 115192596
2-[(2,5-dimethylphenyl)methylamino]ethyl carbamate
CID 83210925
(2,5-dimethylphenyl)methylcarbamic acid
CID 67570724
N-[(2,5-dimethylphenyl)methyl]acetamide
CID 759326
ethyl 3-[(2,5-dimethylphenyl)methylamino]propanoate
CID 23052926
1-(2,5-dimethylphenyl)-N-(hydrazinylmethyl)methanamine
CID 115260731
5-[(2,5-dimethylphenyl)methylamino]pentanoic acid
CID 115219012
N-[2-[(2,4-dimethylphenyl)methylamino]ethyl]-2-methylpropanamide
CID 28650775
methyl 2-[(2,5-dimethylphenyl)methylamino]acetate
CID 60687577
3-bromo-N-[(2,5-dimethylphenyl)methyl]propanamide
CID 82109130
1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylurea
CID 110774794
2-[(4-bromo-3-methylphenyl)methylamino]ethylurea
CID 83109757

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methylamino]ethylurea?
The IUPAC name of 2-[(2,5-dimethylphenyl)methylamino]ethylurea (CID 83111203) is 2-[(2,5-dimethylphenyl)methylamino]ethylurea.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methylamino]ethylurea?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methylamino]ethylurea is Cc1ccc(C)c(CNCCNC(N)=O)c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methylamino]ethylurea?
The InChIKey is AEONBBLLEQULMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-9-3-4-10(2)11(7-9)8-14-5-6-15-12(13)16/h3-4,7,14H,5-6,8H2,1-2H3,(H3,13,15,16).
What are the key properties of 2-[(2,5-dimethylphenyl)methylamino]ethylurea?
2-[(2,5-dimethylphenyl)methylamino]ethylurea has a molecular weight of 221.30 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methylamino]ethylurea is sourced from PubChem (CID 83111203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).