3-[3-(chloromethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea

C12H17ClN2O3 — CID 57213701

IUPAC3-[3-(chloromethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea
SMILESO=C(Nc1cccc(CCl)c1)N(CCO)CCO
InChIInChI=1S/C12H17ClN2O3/c13-9-10-2-1-3-11(8-10)14-12(18)15(4-6-16)5-7-17/h1-3,8,16-17H,4-7,9H2,(H,14,18)
InChIKeyLEGHTLQLYBFVCI-UHFFFAOYSA-N
MW272.73 g/mol
LogP1.24
Rot. Bonds6

About 3-[3-(chloromethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea

3-[3-(chloromethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea (PubChem CID 57213701) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 3-[3-(chloromethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea.

Molecular Properties

Compound Name3-[3-(chloromethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea
PubChem CID57213701
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name3-[3-(chloromethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea
SMILESO=C(Nc1cccc(CCl)c1)N(CCO)CCO
InChIInChI=1S/C12H17ClN2O3/c13-9-10-2-1-3-11(8-10)14-12(18)15(4-6-16)5-7-17/h1-3,8,16-17H,4-7,9H2,(H,14,18)
InChIKeyLEGHTLQLYBFVCI-UHFFFAOYSA-N
XLogP1.24
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-acetylphenyl)-1,1-bis(2-hydroxyethyl)urea
CID 61347604
1-(2-hydroxyethyl)-3-(3-methylphenyl)-1-propylurea
CID 60736581
2-[3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]phenyl]acetic acid
CID 107481817
3-(3-bromophenyl)-1-(2-hydroxyethyl)-1-propylurea
CID 52910304
3-(3-chlorophenyl)-1-(2-hydroxyethyl)-1-(2-methoxyethyl)urea
CID 110929481
3-(3-ethylphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 111431118
1-benzyl-1-(2-hydroxyethyl)-3-[3-(2-phenylethynyl)phenyl]urea
CID 112838325
1-[3-(chloromethyl)phenyl]-3-methylurea
CID 141126220
1-benzyl-3-(3-ethynylphenyl)-1-(2-hydroxyethyl)urea
CID 110896764
3-[3-[(dimethylamino)methyl]phenyl]-1-(2-hydroxyethyl)-1-(pyridin-3-ylmethyl)urea
CID 111102179
3-(3-acetylphenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111119299
N-[3-(chloromethyl)phenyl]cyclopropanecarboxamide
CID 114293194

Frequently Asked Questions

What is the IUPAC name of 3-[3-(chloromethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea?
The IUPAC name of 3-[3-(chloromethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea (CID 57213701) is 3-[3-(chloromethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea.
What is the SMILES notation for 3-[3-(chloromethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea?
The canonical SMILES for 3-[3-(chloromethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea is O=C(Nc1cccc(CCl)c1)N(CCO)CCO.
What is the InChIKey of 3-[3-(chloromethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea?
The InChIKey is LEGHTLQLYBFVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c13-9-10-2-1-3-11(8-10)14-12(18)15(4-6-16)5-7-17/h1-3,8,16-17H,4-7,9H2,(H,14,18).
What are the key properties of 3-[3-(chloromethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea?
3-[3-(chloromethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea has a molecular weight of 272.73 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(chloromethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea is sourced from PubChem (CID 57213701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).