1-(4-tert-butylphenyl)-3-(chloromethyl)urea

C12H17ClN2O — CID 142021832

IUPAC1-(4-tert-butylphenyl)-3-(chloromethyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCl)cc1
InChIInChI=1S/C12H17ClN2O/c1-12(2,3)9-4-6-10(7-5-9)15-11(16)14-8-13/h4-7H,8H2,1-3H3,(H2,14,15,16)
InChIKeySEMMEHDRSUZMKK-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.30
Rot. Bonds2

About 1-(4-tert-butylphenyl)-3-(chloromethyl)urea

1-(4-tert-butylphenyl)-3-(chloromethyl)urea (PubChem CID 142021832) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(chloromethyl)urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(chloromethyl)urea
PubChem CID142021832
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name1-(4-tert-butylphenyl)-3-(chloromethyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCl)cc1
InChIInChI=1S/C12H17ClN2O/c1-12(2,3)9-4-6-10(7-5-9)15-11(16)14-8-13/h4-7H,8H2,1-3H3,(H2,14,15,16)
InChIKeySEMMEHDRSUZMKK-UHFFFAOYSA-N
XLogP3.30
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-[(4-tert-butylphenyl)carbamoylamino]propanoic acid
CID 28510898
1-(4-tert-butylphenyl)-3-[(4-chlorophenyl)methyl]urea
CID 108884751
1-(4-tert-butylphenyl)-3-[(2R)-1-chloropropan-2-yl]urea
CID 11380177
1-(4-tert-butylphenyl)-3-(2-methyl-2-phenylpropyl)urea
CID 113213276
1-(4-tert-butylphenyl)-3-(4-ethylphenyl)urea
CID 58441349
1-(4-tert-butylphenyl)-3-(4-ethoxyphenyl)urea
CID 108874354
1-[(4-bromophenyl)methyl]-3-(4-tert-butylphenyl)urea
CID 108884917
1-(4-tert-butylphenyl)-3-[(2S)-1-chlorobutan-2-yl]urea
CID 11323536
1-(4-tert-butylphenyl)-3-[(2-ethoxyphenoxy)methyl]urea
CID 108877331
N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]formamide
CID 108884840
4-[(4-tert-butylphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107837896
1-(4-tert-butylphenyl)-3-[3-(2-chlorophenoxy)propyl]urea
CID 108883554

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(chloromethyl)urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(chloromethyl)urea (CID 142021832) is 1-(4-tert-butylphenyl)-3-(chloromethyl)urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(chloromethyl)urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(chloromethyl)urea is CC(C)(C)c1ccc(NC(=O)NCCl)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(chloromethyl)urea?
The InChIKey is SEMMEHDRSUZMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-12(2,3)9-4-6-10(7-5-9)15-11(16)14-8-13/h4-7H,8H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-(4-tert-butylphenyl)-3-(chloromethyl)urea?
1-(4-tert-butylphenyl)-3-(chloromethyl)urea has a molecular weight of 240.73 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(chloromethyl)urea is sourced from PubChem (CID 142021832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).