1-hexyl-1-(3-methylbutyl)urea

C12H26N2O — CID 173062711

IUPAC1-hexyl-1-(3-methylbutyl)urea
SMILESCCCCCCN(CCC(C)C)C(N)=O
InChIInChI=1S/C12H26N2O/c1-4-5-6-7-9-14(12(13)15)10-8-11(2)3/h11H,4-10H2,1-3H3,(H2,13,15)
InChIKeyKQLUREVMUOKCAV-UHFFFAOYSA-N
MW214.35 g/mol
LogP2.99
Rot. Bonds8

About 1-hexyl-1-(3-methylbutyl)urea

1-hexyl-1-(3-methylbutyl)urea (PubChem CID 173062711) has the molecular formula C12H26N2O and a molecular weight of 214.35 g/mol. Its IUPAC name is 1-hexyl-1-(3-methylbutyl)urea.

Molecular Properties

Compound Name1-hexyl-1-(3-methylbutyl)urea
PubChem CID173062711
Molecular FormulaC12H26N2O
Molecular Weight214.35 g/mol
Exact Mass214.20
IUPAC Name1-hexyl-1-(3-methylbutyl)urea
SMILESCCCCCCN(CCC(C)C)C(N)=O
InChIInChI=1S/C12H26N2O/c1-4-5-6-7-9-14(12(13)15)10-8-11(2)3/h11H,4-10H2,1-3H3,(H2,13,15)
InChIKeyKQLUREVMUOKCAV-UHFFFAOYSA-N
XLogP2.99
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea
CID 87213493
1-butyl-1-dodecylurea
CID 168918855
1-(4-aminobutyl)-1-octadecylurea
CID 139835772
1,1-bis[(Z)-docos-13-enyl]urea
CID 174515686
1,1-di(tetradecyl)urea;1,2-xylene
CID 66809086
2-amino-N,N-dihexylpropanamide
CID 54872127
1-butyl-1-(3-hydroxypropyl)urea
CID 87441686
1-chloro-1-hexylurea
CID 175264526
N',N'-dioctadecyloxamide
CID 54497742
(2R)-2-amino-N,N-dihexyl-4-methylpentanamide
CID 104903090
N-(3-methylbutyl)-N-octadecyloctadecan-1-amine
CID 139724073
N-heptyl-N-(3-methylbutyl)heptan-1-amine
CID 139723381

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-1-(3-methylbutyl)urea?
The IUPAC name of 1-hexyl-1-(3-methylbutyl)urea (CID 173062711) is 1-hexyl-1-(3-methylbutyl)urea.
What is the SMILES notation for 1-hexyl-1-(3-methylbutyl)urea?
The canonical SMILES for 1-hexyl-1-(3-methylbutyl)urea is CCCCCCN(CCC(C)C)C(N)=O.
What is the InChIKey of 1-hexyl-1-(3-methylbutyl)urea?
The InChIKey is KQLUREVMUOKCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O/c1-4-5-6-7-9-14(12(13)15)10-8-11(2)3/h11H,4-10H2,1-3H3,(H2,13,15).
What are the key properties of 1-hexyl-1-(3-methylbutyl)urea?
1-hexyl-1-(3-methylbutyl)urea has a molecular weight of 214.35 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-1-(3-methylbutyl)urea is sourced from PubChem (CID 173062711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).