1-(3-chloropropyl)-3-(2,6-dimethylphenyl)urea

C12H17ClN2O — CID 13326597

IUPAC1-(3-chloropropyl)-3-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1NC(=O)NCCCCl
InChIInChI=1S/C12H17ClN2O/c1-9-5-3-6-10(2)11(9)15-12(16)14-8-4-7-13/h3,5-6H,4,7-8H2,1-2H3,(H2,14,15,16)
InChIKeyAKHPDLLFLBNVKH-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.05
Rot. Bonds4

About 1-(3-chloropropyl)-3-(2,6-dimethylphenyl)urea

1-(3-chloropropyl)-3-(2,6-dimethylphenyl)urea (PubChem CID 13326597) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 1-(3-chloropropyl)-3-(2,6-dimethylphenyl)urea.

Molecular Properties

Compound Name1-(3-chloropropyl)-3-(2,6-dimethylphenyl)urea
PubChem CID13326597
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name1-(3-chloropropyl)-3-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1NC(=O)NCCCCl
InChIInChI=1S/C12H17ClN2O/c1-9-5-3-6-10(2)11(9)15-12(16)14-8-4-7-13/h3,5-6H,4,7-8H2,1-2H3,(H2,14,15,16)
InChIKeyAKHPDLLFLBNVKH-UHFFFAOYSA-N
XLogP3.05
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.05
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-(2,6-dimethylphenyl)-3-(2-fluoroethyl)urea
CID 59778684
1-[3-(2-chlorophenoxy)propyl]-3-(2,6-dimethylphenyl)urea
CID 108883611
1-butyl-3-(2-ethyl-6-methylphenyl)urea
CID 4278345
4-[(2-chloro-6-methylphenyl)carbamoylamino]butanoic acid
CID 66252746
1-(2,6-dimethylphenyl)-3-[3-(propylideneamino)propyl]urea
CID 54185087
1-[3-(cyclopropylmethoxy)propyl]-3-(2,6-dimethylphenyl)urea
CID 47133545
1-(2-chloro-6-methylphenyl)-3-[3-(dimethylamino)propyl]urea;hydrochloride
CID 3060919
1-(2,6-dimethylphenyl)-3-[2-(4-ethoxyphenoxy)ethyl]urea
CID 112973189
5-[(2-chloro-6-methylphenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686781
1-(2-chloro-6-methylphenyl)-3-[3-(diethylamino)propyl]urea;hydrochloride
CID 21153854
1-benzyl-3-(2,6-dimethylphenyl)urea
CID 2823182
2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbenzoic acid
CID 106238863

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-3-(2,6-dimethylphenyl)urea?
The IUPAC name of 1-(3-chloropropyl)-3-(2,6-dimethylphenyl)urea (CID 13326597) is 1-(3-chloropropyl)-3-(2,6-dimethylphenyl)urea.
What is the SMILES notation for 1-(3-chloropropyl)-3-(2,6-dimethylphenyl)urea?
The canonical SMILES for 1-(3-chloropropyl)-3-(2,6-dimethylphenyl)urea is Cc1cccc(C)c1NC(=O)NCCCCl.
What is the InChIKey of 1-(3-chloropropyl)-3-(2,6-dimethylphenyl)urea?
The InChIKey is AKHPDLLFLBNVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-9-5-3-6-10(2)11(9)15-12(16)14-8-4-7-13/h3,5-6H,4,7-8H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(3-chloropropyl)-3-(2,6-dimethylphenyl)urea?
1-(3-chloropropyl)-3-(2,6-dimethylphenyl)urea has a molecular weight of 240.73 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-3-(2,6-dimethylphenyl)urea is sourced from PubChem (CID 13326597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).