1-butyl-3-[2,2-dimethyl-3-(methylamino)propyl]urea

C11H25N3O — CID 22381505

IUPAC1-butyl-3-[2,2-dimethyl-3-(methylamino)propyl]urea
SMILESCCCCNC(=O)NCC(C)(C)CNC
InChIInChI=1S/C11H25N3O/c1-5-6-7-13-10(15)14-9-11(2,3)8-12-4/h12H,5-9H2,1-4H3,(H2,13,14,15)
InChIKeyJKYYQFOJRZTVLU-UHFFFAOYSA-N
MW215.34 g/mol
LogP1.33
Rot. Bonds7

About 1-butyl-3-[2,2-dimethyl-3-(methylamino)propyl]urea

1-butyl-3-[2,2-dimethyl-3-(methylamino)propyl]urea (PubChem CID 22381505) has the molecular formula C11H25N3O and a molecular weight of 215.34 g/mol. Its IUPAC name is 1-butyl-3-[2,2-dimethyl-3-(methylamino)propyl]urea.

Molecular Properties

Compound Name1-butyl-3-[2,2-dimethyl-3-(methylamino)propyl]urea
PubChem CID22381505
Molecular FormulaC11H25N3O
Molecular Weight215.34 g/mol
Exact Mass215.20
IUPAC Name1-butyl-3-[2,2-dimethyl-3-(methylamino)propyl]urea
SMILESCCCCNC(=O)NCC(C)(C)CNC
InChIInChI=1S/C11H25N3O/c1-5-6-7-13-10(15)14-9-11(2,3)8-12-4/h12H,5-9H2,1-4H3,(H2,13,14,15)
InChIKeyJKYYQFOJRZTVLU-UHFFFAOYSA-N
XLogP1.33
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 51.33
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-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
1-butyl-3-(2-ethyl-2-hydroxybutyl)urea
CID 62068260
N-[2,2-dimethyl-3-(methylamino)propyl]heptanamide
CID 115271233
1-butyl-3-[3-(ethylamino)-2-(ethylaminomethyl)-2-methylpropyl]urea
CID 22381260
1-butyl-3-octylurea
CID 17269600
2,2-dimethyl-3-(pentylcarbamoylamino)propanoic acid
CID 115428270
1-(6,6-dimethylheptyl)-3-pentylurea
CID 143912834
3-(hexylcarbamoylamino)-2,2-dimethylpropanoic acid
CID 115428854
1-butyl-3-methylurea;hydrochloride
CID 20501295
1-(3-aminopropyl)-3-(2,2-dimethylpropyl)urea
CID 117235686
1-butyl-3-(4,4,4-trifluorobutyl)urea
CID 115663087
[3-(butylamino)-2,2-dimethylpropyl]urea
CID 22381207

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2,2-dimethyl-3-(methylamino)propyl]urea?
The IUPAC name of 1-butyl-3-[2,2-dimethyl-3-(methylamino)propyl]urea (CID 22381505) is 1-butyl-3-[2,2-dimethyl-3-(methylamino)propyl]urea.
What is the SMILES notation for 1-butyl-3-[2,2-dimethyl-3-(methylamino)propyl]urea?
The canonical SMILES for 1-butyl-3-[2,2-dimethyl-3-(methylamino)propyl]urea is CCCCNC(=O)NCC(C)(C)CNC.
What is the InChIKey of 1-butyl-3-[2,2-dimethyl-3-(methylamino)propyl]urea?
The InChIKey is JKYYQFOJRZTVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3O/c1-5-6-7-13-10(15)14-9-11(2,3)8-12-4/h12H,5-9H2,1-4H3,(H2,13,14,15).
What are the key properties of 1-butyl-3-[2,2-dimethyl-3-(methylamino)propyl]urea?
1-butyl-3-[2,2-dimethyl-3-(methylamino)propyl]urea has a molecular weight of 215.34 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2,2-dimethyl-3-(methylamino)propyl]urea is sourced from PubChem (CID 22381505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).