1-(2-aminoethyl)-3-(3-chloro-4-hydroxyphenyl)urea

C9H12ClN3O2 — CID 66653179

IUPAC1-(2-aminoethyl)-3-(3-chloro-4-hydroxyphenyl)urea
SMILESNCCNC(=O)Nc1ccc(O)c(Cl)c1
InChIInChI=1S/C9H12ClN3O2/c10-7-5-6(1-2-8(7)14)13-9(15)12-4-3-11/h1-2,5,14H,3-4,11H2,(H2,12,13,15)
InChIKeyZSCVXOZOBJVXPN-UHFFFAOYSA-N
MW229.67 g/mol
LogP1.13
Rot. Bonds3

About 1-(2-aminoethyl)-3-(3-chloro-4-hydroxyphenyl)urea

1-(2-aminoethyl)-3-(3-chloro-4-hydroxyphenyl)urea (PubChem CID 66653179) has the molecular formula C9H12ClN3O2 and a molecular weight of 229.67 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-(3-chloro-4-hydroxyphenyl)urea.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-(3-chloro-4-hydroxyphenyl)urea
PubChem CID66653179
Molecular FormulaC9H12ClN3O2
Molecular Weight229.67 g/mol
Exact Mass229.06
IUPAC Name1-(2-aminoethyl)-3-(3-chloro-4-hydroxyphenyl)urea
SMILESNCCNC(=O)Nc1ccc(O)c(Cl)c1
InChIInChI=1S/C9H12ClN3O2/c10-7-5-6(1-2-8(7)14)13-9(15)12-4-3-11/h1-2,5,14H,3-4,11H2,(H2,12,13,15)
InChIKeyZSCVXOZOBJVXPN-UHFFFAOYSA-N
XLogP1.13
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-hydroxyphenyl)-3-(3,4-dichlorophenyl)urea
CID 64788304
1-(3-chloro-4-hydroxyphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 64787332
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea
CID 15270622
1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea
CID 4159166
1-(3-chloro-4-fluorophenyl)-3-(2-hydroxyethyl)urea
CID 47238015
1-(3-chloro-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea
CID 10086074
1-(2-aminoethyl)-3-pyridin-4-ylurea
CID 82503728
1-(2-aminoethyl)-3-[4-(methylamino)phenyl]urea
CID 59608955
4-(2-aminoethylcarbamoylamino)-2-fluorobenzoic acid
CID 107796038
ethyl N-(3-chloro-4-hydroxyphenyl)carbamate
CID 64787909
1-(3-chloro-4-hydroxyphenyl)-3-(4-methoxyphenyl)urea
CID 64788507
methyl N-(3-chloro-4-hydroxyphenyl)carbamate
CID 18932212

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-(3-chloro-4-hydroxyphenyl)urea?
The IUPAC name of 1-(2-aminoethyl)-3-(3-chloro-4-hydroxyphenyl)urea (CID 66653179) is 1-(2-aminoethyl)-3-(3-chloro-4-hydroxyphenyl)urea.
What is the SMILES notation for 1-(2-aminoethyl)-3-(3-chloro-4-hydroxyphenyl)urea?
The canonical SMILES for 1-(2-aminoethyl)-3-(3-chloro-4-hydroxyphenyl)urea is NCCNC(=O)Nc1ccc(O)c(Cl)c1.
What is the InChIKey of 1-(2-aminoethyl)-3-(3-chloro-4-hydroxyphenyl)urea?
The InChIKey is ZSCVXOZOBJVXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2/c10-7-5-6(1-2-8(7)14)13-9(15)12-4-3-11/h1-2,5,14H,3-4,11H2,(H2,12,13,15).
What are the key properties of 1-(2-aminoethyl)-3-(3-chloro-4-hydroxyphenyl)urea?
1-(2-aminoethyl)-3-(3-chloro-4-hydroxyphenyl)urea has a molecular weight of 229.67 g/mol, XLogP of 1.13, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-(3-chloro-4-hydroxyphenyl)urea is sourced from PubChem (CID 66653179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).