1-(4-hydroxybutyl)-3-propan-2-ylurea

C8H18N2O2 — CID 106843864

IUPAC1-(4-hydroxybutyl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCCCO
InChIInChI=1S/C8H18N2O2/c1-7(2)10-8(12)9-5-3-4-6-11/h7,11H,3-6H2,1-2H3,(H2,9,10,12)
InChIKeyFUQJCJRLHFRWTE-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.47
Rot. Bonds5

About 1-(4-hydroxybutyl)-3-propan-2-ylurea

1-(4-hydroxybutyl)-3-propan-2-ylurea (PubChem CID 106843864) has the molecular formula C8H18N2O2 and a molecular weight of 174.24 g/mol. Its IUPAC name is 1-(4-hydroxybutyl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(4-hydroxybutyl)-3-propan-2-ylurea
PubChem CID106843864
Molecular FormulaC8H18N2O2
Molecular Weight174.24 g/mol
Exact Mass174.14
IUPAC Name1-(4-hydroxybutyl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCCCO
InChIInChI=1S/C8H18N2O2/c1-7(2)10-8(12)9-5-3-4-6-11/h7,11H,3-6H2,1-2H3,(H2,9,10,12)
InChIKeyFUQJCJRLHFRWTE-UHFFFAOYSA-N
XLogP0.47
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.47
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-hexyl-3-propan-2-ylurea
CID 23264656
1-(4-azidobutyl)-3-propan-2-ylurea
CID 106386969
2-methyl-5-(propan-2-ylcarbamoylamino)pentanoic acid
CID 104682853
1-(2-aminoethyl)-3-propan-2-ylurea
CID 13030915
5-hydroxy-N-[3-oxo-3-(propan-2-ylamino)propyl]pentanamide
CID 112549766
1-[2-(carbamoylamino)ethyl]-3-propan-2-ylurea
CID 116657505
1-hexadecyl-3-(4-hydroxybutyl)urea
CID 170630543
(2R)-2-amino-N-(4-hydroxybutyl)propanamide
CID 106842086
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-propan-2-ylurea
CID 47062460
4-(propan-2-ylamino)butan-1-ol
CID 12950986
1-(3-ethenoxypropyl)-3-propan-2-ylurea
CID 59741503
N-(5-hydroxypentyl)-2-methylsulfonylpropanamide
CID 107318586

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxybutyl)-3-propan-2-ylurea?
The IUPAC name of 1-(4-hydroxybutyl)-3-propan-2-ylurea (CID 106843864) is 1-(4-hydroxybutyl)-3-propan-2-ylurea.
What is the SMILES notation for 1-(4-hydroxybutyl)-3-propan-2-ylurea?
The canonical SMILES for 1-(4-hydroxybutyl)-3-propan-2-ylurea is CC(C)NC(=O)NCCCCO.
What is the InChIKey of 1-(4-hydroxybutyl)-3-propan-2-ylurea?
The InChIKey is FUQJCJRLHFRWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2/c1-7(2)10-8(12)9-5-3-4-6-11/h7,11H,3-6H2,1-2H3,(H2,9,10,12).
What are the key properties of 1-(4-hydroxybutyl)-3-propan-2-ylurea?
1-(4-hydroxybutyl)-3-propan-2-ylurea has a molecular weight of 174.24 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybutyl)-3-propan-2-ylurea is sourced from PubChem (CID 106843864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).