1-tert-butyl-3-[[4-(hydroxymethyl)phenyl]methyl]urea

C13H20N2O2 — CID 108896929

IUPAC1-tert-butyl-3-[[4-(hydroxymethyl)phenyl]methyl]urea
SMILESCC(C)(C)NC(=O)NCc1ccc(CO)cc1
InChIInChI=1S/C13H20N2O2/c1-13(2,3)15-12(17)14-8-10-4-6-11(9-16)7-5-10/h4-7,16H,8-9H2,1-3H3,(H2,14,15,17)
InChIKeyYKBSZFDJFPIKDZ-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.78
Rot. Bonds3

About 1-tert-butyl-3-[[4-(hydroxymethyl)phenyl]methyl]urea

1-tert-butyl-3-[[4-(hydroxymethyl)phenyl]methyl]urea (PubChem CID 108896929) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-tert-butyl-3-[[4-(hydroxymethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[[4-(hydroxymethyl)phenyl]methyl]urea
PubChem CID108896929
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-tert-butyl-3-[[4-(hydroxymethyl)phenyl]methyl]urea
SMILESCC(C)(C)NC(=O)NCc1ccc(CO)cc1
InChIInChI=1S/C13H20N2O2/c1-13(2,3)15-12(17)14-8-10-4-6-11(9-16)7-5-10/h4-7,16H,8-9H2,1-3H3,(H2,14,15,17)
InChIKeyYKBSZFDJFPIKDZ-UHFFFAOYSA-N
XLogP1.78
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-3-[(4-fluorophenyl)methyl]urea
CID 59397344
1-tert-butyl-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea
CID 110774966
1-tert-butyl-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 110774962
1-tert-butyl-3-[(4-cyclopentylsulfonylphenyl)methyl]urea
CID 110775358
1-tert-butyl-3-[(6-methoxy-3-pyridinyl)methyl]urea
CID 115576607
1-[[3-(aminomethyl)phenyl]methyl]-3-tert-butylurea
CID 43589459
1-tert-butyl-3-[(2-methyl-1H-indol-5-yl)methyl]urea
CID 110668194
N-[[4-(hydroxymethyl)phenyl]methyl]-1-methylcyclopentane-1-carboxamide
CID 107231871
1-benzyl-3-(2,3,3-trimethylbutan-2-yl)urea
CID 131211782
1-[[4-(hydroxymethyl)phenyl]methyl]-3-[2-(4-methylphenyl)ethyl]urea
CID 108891247
1-(3H-benzimidazol-5-ylmethyl)-3-tert-butylurea
CID 110775445
N-[5-[(tert-butylcarbamoylamino)methyl]-2-methoxyphenyl]acetamide
CID 110775274

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[4-(hydroxymethyl)phenyl]methyl]urea?
The IUPAC name of 1-tert-butyl-3-[[4-(hydroxymethyl)phenyl]methyl]urea (CID 108896929) is 1-tert-butyl-3-[[4-(hydroxymethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[[4-(hydroxymethyl)phenyl]methyl]urea?
The canonical SMILES for 1-tert-butyl-3-[[4-(hydroxymethyl)phenyl]methyl]urea is CC(C)(C)NC(=O)NCc1ccc(CO)cc1.
What is the InChIKey of 1-tert-butyl-3-[[4-(hydroxymethyl)phenyl]methyl]urea?
The InChIKey is YKBSZFDJFPIKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-13(2,3)15-12(17)14-8-10-4-6-11(9-16)7-5-10/h4-7,16H,8-9H2,1-3H3,(H2,14,15,17).
What are the key properties of 1-tert-butyl-3-[[4-(hydroxymethyl)phenyl]methyl]urea?
1-tert-butyl-3-[[4-(hydroxymethyl)phenyl]methyl]urea has a molecular weight of 236.31 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[4-(hydroxymethyl)phenyl]methyl]urea is sourced from PubChem (CID 108896929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).