butylurea;2-methylaniline

C12H21N3O — CID 175391906

IUPACbutylurea;2-methylaniline
SMILESCCCCNC(N)=O.Cc1ccccc1N
InChIInChI=1S/C7H9N.C5H12N2O/c1-6-4-2-3-5-7(6)8;1-2-3-4-7-5(6)8/h2-5H,8H2,1H3;2-4H2,1H3,(H3,6,7,8)
InChIKeyPTOIJVMCZGEOJL-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.03
Rot. Bonds3

About butylurea;2-methylaniline

butylurea;2-methylaniline (PubChem CID 175391906) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is butylurea;2-methylaniline.

Molecular Properties

Compound Namebutylurea;2-methylaniline
PubChem CID175391906
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Namebutylurea;2-methylaniline
SMILESCCCCNC(N)=O.Cc1ccccc1N
InChIInChI=1S/C7H9N.C5H12N2O/c1-6-4-2-3-5-7(6)8;1-2-3-4-7-5(6)8/h2-5H,8H2,1H3;2-4H2,1H3,(H3,6,7,8)
InChIKeyPTOIJVMCZGEOJL-UHFFFAOYSA-N
XLogP2.03
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butylurea;2-methylaniline?
The IUPAC name of butylurea;2-methylaniline (CID 175391906) is butylurea;2-methylaniline.
What is the SMILES notation for butylurea;2-methylaniline?
The canonical SMILES for butylurea;2-methylaniline is CCCCNC(N)=O.Cc1ccccc1N.
What is the InChIKey of butylurea;2-methylaniline?
The InChIKey is PTOIJVMCZGEOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C5H12N2O/c1-6-4-2-3-5-7(6)8;1-2-3-4-7-5(6)8/h2-5H,8H2,1H3;2-4H2,1H3,(H3,6,7,8).
What are the key properties of butylurea;2-methylaniline?
butylurea;2-methylaniline has a molecular weight of 223.32 g/mol, XLogP of 2.03, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butylurea;2-methylaniline is sourced from PubChem (CID 175391906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).