1-(2-bromoethyl)-3-[3-(3-hydroxypentyl)phenyl]urea

C14H21BrN2O2 — CID 90887035

IUPAC1-(2-bromoethyl)-3-[3-(3-hydroxypentyl)phenyl]urea
SMILESCCC(O)CCc1cccc(NC(=O)NCCBr)c1
InChIInChI=1S/C14H21BrN2O2/c1-2-13(18)7-6-11-4-3-5-12(10-11)17-14(19)16-9-8-15/h3-5,10,13,18H,2,6-9H2,1H3,(H2,16,17,19)
InChIKeyRJCPSFPJZJQJKL-UHFFFAOYSA-N
MW329.24 g/mol
LogP2.91
Rot. Bonds7

About 1-(2-bromoethyl)-3-[3-(3-hydroxypentyl)phenyl]urea

1-(2-bromoethyl)-3-[3-(3-hydroxypentyl)phenyl]urea (PubChem CID 90887035) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 1-(2-bromoethyl)-3-[3-(3-hydroxypentyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-bromoethyl)-3-[3-(3-hydroxypentyl)phenyl]urea
PubChem CID90887035
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name1-(2-bromoethyl)-3-[3-(3-hydroxypentyl)phenyl]urea
SMILESCCC(O)CCc1cccc(NC(=O)NCCBr)c1
InChIInChI=1S/C14H21BrN2O2/c1-2-13(18)7-6-11-4-3-5-12(10-11)17-14(19)16-9-8-15/h3-5,10,13,18H,2,6-9H2,1H3,(H2,16,17,19)
InChIKeyRJCPSFPJZJQJKL-UHFFFAOYSA-N
XLogP2.91
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxypentyl)-3-(3-nitrophenyl)urea
CID 115701849
1-[3-(3-aminopropyl)phenyl]-3-butylurea
CID 113397957
ethyl 3-(2-bromoethylcarbamoylamino)benzoate
CID 11324499
1-[3-(ethoxymethyl)phenyl]-3-(3-hydroxybutyl)urea
CID 111336928
N-[3-[2-(3-fluorophenyl)ethylcarbamoylamino]phenyl]acetamide
CID 51290594
2-hydroxy-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
CID 107838735
1-(3-bromophenyl)-3-(3-hydroxybutyl)urea
CID 111336733
1-[3-(1-hydroxyethyl)phenyl]-3-(2-phenylethyl)urea
CID 61347620
1-(3-ethylphenyl)-3-(2-hydroxy-4-methylpentyl)urea
CID 111431114
3-[[3-(3-phenylpropyl)phenyl]carbamoylamino]propanoic acid
CID 122078849
1-[3-(fluoromethyl)phenyl]-3-prop-2-ynylurea
CID 122467421
N-[2-[(3-fluorophenyl)carbamoylamino]ethyl]-2-methylpropanamide
CID 47192808

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-3-[3-(3-hydroxypentyl)phenyl]urea?
The IUPAC name of 1-(2-bromoethyl)-3-[3-(3-hydroxypentyl)phenyl]urea (CID 90887035) is 1-(2-bromoethyl)-3-[3-(3-hydroxypentyl)phenyl]urea.
What is the SMILES notation for 1-(2-bromoethyl)-3-[3-(3-hydroxypentyl)phenyl]urea?
The canonical SMILES for 1-(2-bromoethyl)-3-[3-(3-hydroxypentyl)phenyl]urea is CCC(O)CCc1cccc(NC(=O)NCCBr)c1.
What is the InChIKey of 1-(2-bromoethyl)-3-[3-(3-hydroxypentyl)phenyl]urea?
The InChIKey is RJCPSFPJZJQJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-2-13(18)7-6-11-4-3-5-12(10-11)17-14(19)16-9-8-15/h3-5,10,13,18H,2,6-9H2,1H3,(H2,16,17,19).
What are the key properties of 1-(2-bromoethyl)-3-[3-(3-hydroxypentyl)phenyl]urea?
1-(2-bromoethyl)-3-[3-(3-hydroxypentyl)phenyl]urea has a molecular weight of 329.24 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-3-[3-(3-hydroxypentyl)phenyl]urea is sourced from PubChem (CID 90887035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).