1-[2-(4-bromophenyl)ethyl]-3-(1-hydroxybutan-2-yl)urea

C13H19BrN2O2 — CID 108902377

IUPAC1-[2-(4-bromophenyl)ethyl]-3-(1-hydroxybutan-2-yl)urea
SMILESCCC(CO)NC(=O)NCCc1ccc(Br)cc1
InChIInChI=1S/C13H19BrN2O2/c1-2-12(9-17)16-13(18)15-8-7-10-3-5-11(14)6-4-10/h3-6,12,17H,2,7-9H2,1H3,(H2,15,16,18)
InChIKeyIOSFAKQNSMZZSD-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.06
Rot. Bonds6

About 1-[2-(4-bromophenyl)ethyl]-3-(1-hydroxybutan-2-yl)urea

1-[2-(4-bromophenyl)ethyl]-3-(1-hydroxybutan-2-yl)urea (PubChem CID 108902377) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)ethyl]-3-(1-hydroxybutan-2-yl)urea.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)ethyl]-3-(1-hydroxybutan-2-yl)urea
PubChem CID108902377
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name1-[2-(4-bromophenyl)ethyl]-3-(1-hydroxybutan-2-yl)urea
SMILESCCC(CO)NC(=O)NCCc1ccc(Br)cc1
InChIInChI=1S/C13H19BrN2O2/c1-2-12(9-17)16-13(18)15-8-7-10-3-5-11(14)6-4-10/h3-6,12,17H,2,7-9H2,1H3,(H2,15,16,18)
InChIKeyIOSFAKQNSMZZSD-UHFFFAOYSA-N
XLogP2.06
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-hydroxybutan-2-yl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 110890023
1-[2-(3-bromophenyl)ethyl]-3-pentan-3-ylurea
CID 108888425
1-[2-(4-bromophenyl)ethyl]-3-prop-1-en-2-ylurea
CID 108910473
1-[(2S)-1-hydroxybutan-2-yl]-3-propylurea
CID 104981803
1-(1-hydroxybutan-2-yl)-3-(2-naphthalen-1-ylethyl)urea
CID 110892453
1-[2-(2,4-dimethylphenyl)ethyl]-3-(1-hydroxybutan-2-yl)urea
CID 48718367
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea
CID 108882472
1-butyl-3-(1-hydroxybutan-2-yl)urea
CID 43393019
4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020693
4-bromo-N-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide
CID 104868922
4-[[[(2R)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020873
N-[2-(4-bromophenyl)ethyl]-2-cyanobutanamide
CID 115188383

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)ethyl]-3-(1-hydroxybutan-2-yl)urea?
The IUPAC name of 1-[2-(4-bromophenyl)ethyl]-3-(1-hydroxybutan-2-yl)urea (CID 108902377) is 1-[2-(4-bromophenyl)ethyl]-3-(1-hydroxybutan-2-yl)urea.
What is the SMILES notation for 1-[2-(4-bromophenyl)ethyl]-3-(1-hydroxybutan-2-yl)urea?
The canonical SMILES for 1-[2-(4-bromophenyl)ethyl]-3-(1-hydroxybutan-2-yl)urea is CCC(CO)NC(=O)NCCc1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)ethyl]-3-(1-hydroxybutan-2-yl)urea?
The InChIKey is IOSFAKQNSMZZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-2-12(9-17)16-13(18)15-8-7-10-3-5-11(14)6-4-10/h3-6,12,17H,2,7-9H2,1H3,(H2,15,16,18).
What are the key properties of 1-[2-(4-bromophenyl)ethyl]-3-(1-hydroxybutan-2-yl)urea?
1-[2-(4-bromophenyl)ethyl]-3-(1-hydroxybutan-2-yl)urea has a molecular weight of 315.21 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)ethyl]-3-(1-hydroxybutan-2-yl)urea is sourced from PubChem (CID 108902377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).