1-(3-aminopropyl)-1-(2,5-dimethylphenyl)urea

C12H19N3O — CID 82392337

IUPAC1-(3-aminopropyl)-1-(2,5-dimethylphenyl)urea
SMILESCc1ccc(C)c(N(CCCN)C(N)=O)c1
InChIInChI=1S/C12H19N3O/c1-9-4-5-10(2)11(8-9)15(12(14)16)7-3-6-13/h4-5,8H,3,6-7,13H2,1-2H3,(H2,14,16)
InChIKeyDJDQJCSSHWHHBP-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.54
Rot. Bonds4

About 1-(3-aminopropyl)-1-(2,5-dimethylphenyl)urea

1-(3-aminopropyl)-1-(2,5-dimethylphenyl)urea (PubChem CID 82392337) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-(3-aminopropyl)-1-(2,5-dimethylphenyl)urea.

Molecular Properties

Compound Name1-(3-aminopropyl)-1-(2,5-dimethylphenyl)urea
PubChem CID82392337
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name1-(3-aminopropyl)-1-(2,5-dimethylphenyl)urea
SMILESCc1ccc(C)c(N(CCCN)C(N)=O)c1
InChIInChI=1S/C12H19N3O/c1-9-4-5-10(2)11(8-9)15(12(14)16)7-3-6-13/h4-5,8H,3,6-7,13H2,1-2H3,(H2,14,16)
InChIKeyDJDQJCSSHWHHBP-UHFFFAOYSA-N
XLogP1.54
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-aminoethyl)-N-butyl-2,5-dimethylbenzamide
CID 63754246
N-(5-aminopentyl)-2-(2,5-dimethylphenyl)-N-methylacetamide
CID 107206649
N-(2,5-dimethylphenyl)-N-ethylcarbamate
CID 57353487
N-(3-aminopropyl)-N-(2-methylphenyl)benzamide
CID 28766808
N-(3-aminopropyl)-2-methyl-N-(3-methylphenyl)benzamide
CID 28766933
3-(N-acetyl-2,5-dimethylanilino)-N,N-diethylpropanamide
CID 113124355
1-(3-aminopropyl)-1-(4-fluorophenyl)urea
CID 43136215
3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid
CID 19706421
1-(2-hydroxyethyl)-1-(2-methylphenyl)urea
CID 14685232
N-(3-aminopropyl)-2-hydroxy-4-methyl-N-phenylbenzamide
CID 43135936
1-(3-aminopropyl)-3-butyl-1-(2-methylphenyl)urea
CID 43318701
N-(3-aminopropyl)-2-ethoxy-N-(3-methylphenyl)acetamide
CID 43135951

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-1-(2,5-dimethylphenyl)urea?
The IUPAC name of 1-(3-aminopropyl)-1-(2,5-dimethylphenyl)urea (CID 82392337) is 1-(3-aminopropyl)-1-(2,5-dimethylphenyl)urea.
What is the SMILES notation for 1-(3-aminopropyl)-1-(2,5-dimethylphenyl)urea?
The canonical SMILES for 1-(3-aminopropyl)-1-(2,5-dimethylphenyl)urea is Cc1ccc(C)c(N(CCCN)C(N)=O)c1.
What is the InChIKey of 1-(3-aminopropyl)-1-(2,5-dimethylphenyl)urea?
The InChIKey is DJDQJCSSHWHHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-9-4-5-10(2)11(8-9)15(12(14)16)7-3-6-13/h4-5,8H,3,6-7,13H2,1-2H3,(H2,14,16).
What are the key properties of 1-(3-aminopropyl)-1-(2,5-dimethylphenyl)urea?
1-(3-aminopropyl)-1-(2,5-dimethylphenyl)urea has a molecular weight of 221.30 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-1-(2,5-dimethylphenyl)urea is sourced from PubChem (CID 82392337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).