1-tert-butyl-3-(3-chloropropyl)urea

C8H17ClN2O — CID 108896882

IUPAC1-tert-butyl-3-(3-chloropropyl)urea
SMILESCC(C)(C)NC(=O)NCCCCl
InChIInChI=1S/C8H17ClN2O/c1-8(2,3)11-7(12)10-6-4-5-9/h4-6H2,1-3H3,(H2,10,11,12)
InChIKeyGYXKLDRMJQXSDK-UHFFFAOYSA-N
MW192.69 g/mol
LogP1.71
Rot. Bonds3

About 1-tert-butyl-3-(3-chloropropyl)urea

1-tert-butyl-3-(3-chloropropyl)urea (PubChem CID 108896882) has the molecular formula C8H17ClN2O and a molecular weight of 192.69 g/mol. Its IUPAC name is 1-tert-butyl-3-(3-chloropropyl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(3-chloropropyl)urea
PubChem CID108896882
Molecular FormulaC8H17ClN2O
Molecular Weight192.69 g/mol
Exact Mass192.10
IUPAC Name1-tert-butyl-3-(3-chloropropyl)urea
SMILESCC(C)(C)NC(=O)NCCCCl
InChIInChI=1S/C8H17ClN2O/c1-8(2,3)11-7(12)10-6-4-5-9/h4-6H2,1-3H3,(H2,10,11,12)
InChIKeyGYXKLDRMJQXSDK-UHFFFAOYSA-N
XLogP1.71
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-hexylurea
CID 115571487
1-tert-butyl-3-[4-(carbamoylamino)butyl]urea
CID 129172648
4-(tert-butylcarbamoylamino)butanoic acid
CID 2185486
1-tert-butyl-3-(3-methylsulfanylpropyl)urea
CID 115693455
1-tert-butyl-3-pent-4-ynylurea
CID 103753240
4-(tert-butylcarbamoylamino)butyl 2,2-dimethylpropanoate
CID 59765877
2-(tert-butylcarbamoylamino)ethyl carbamate
CID 116657528
1-tert-butyl-3-[9-[(6,6-dimethyl-4-oxoheptyl)carbamoylamino]-4-oxononyl]urea
CID 159147171
1-tert-butyl-3-(3-piperazin-1-ylpropyl)urea
CID 43443413
N-(2-amino-2-oxoethyl)-3-(tert-butylcarbamoylamino)propanamide
CID 141056869
3-chloropropylurea
CID 6421120
2-(3,3-dimethylbutylcarbamoylamino)-2-methylpropanoic acid
CID 61481256

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3-chloropropyl)urea?
The IUPAC name of 1-tert-butyl-3-(3-chloropropyl)urea (CID 108896882) is 1-tert-butyl-3-(3-chloropropyl)urea.
What is the SMILES notation for 1-tert-butyl-3-(3-chloropropyl)urea?
The canonical SMILES for 1-tert-butyl-3-(3-chloropropyl)urea is CC(C)(C)NC(=O)NCCCCl.
What is the InChIKey of 1-tert-butyl-3-(3-chloropropyl)urea?
The InChIKey is GYXKLDRMJQXSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClN2O/c1-8(2,3)11-7(12)10-6-4-5-9/h4-6H2,1-3H3,(H2,10,11,12).
What are the key properties of 1-tert-butyl-3-(3-chloropropyl)urea?
1-tert-butyl-3-(3-chloropropyl)urea has a molecular weight of 192.69 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3-chloropropyl)urea is sourced from PubChem (CID 108896882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).