1-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-3-tert-butylurea

C14H21BrN2O3 — CID 86779098

IUPAC1-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-3-tert-butylurea
SMILESCOc1ccc(Br)cc1C(CO)NC(=O)NC(C)(C)C
InChIInChI=1S/C14H21BrN2O3/c1-14(2,3)17-13(19)16-11(8-18)10-7-9(15)5-6-12(10)20-4/h5-7,11,18H,8H2,1-4H3,(H2,16,17,19)
InChIKeyVRVYVKVZGVAURA-UHFFFAOYSA-N
MW345.24 g/mol
LogP2.59
Rot. Bonds4

About 1-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-3-tert-butylurea

1-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-3-tert-butylurea (PubChem CID 86779098) has the molecular formula C14H21BrN2O3 and a molecular weight of 345.24 g/mol. Its IUPAC name is 1-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-3-tert-butylurea
PubChem CID86779098
Molecular FormulaC14H21BrN2O3
Molecular Weight345.24 g/mol
Exact Mass344.07
IUPAC Name1-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-3-tert-butylurea
SMILESCOc1ccc(Br)cc1C(CO)NC(=O)NC(C)(C)C
InChIInChI=1S/C14H21BrN2O3/c1-14(2,3)17-13(19)16-11(8-18)10-7-9(15)5-6-12(10)20-4/h5-7,11,18H,8H2,1-4H3,(H2,16,17,19)
InChIKeyVRVYVKVZGVAURA-UHFFFAOYSA-N
XLogP2.59
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-2-methoxyphenyl)-2-(2-hydroxyethylamino)ethanol
CID 66490760
2-(5-bromo-2-methoxyphenyl)-2-(butan-2-ylamino)ethanol
CID 61050211
4-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-4-(methylamino)butanoic acid
CID 116953728
(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)ethanol
CID 66515416
4-(5-bromo-2-methoxyphenyl)-4-(methylamino)butan-2-one
CID 116956001
ethyl (2S)-2-(5-bromo-2-methoxyphenyl)-3-hydroxypropanoate
CID 102076818
N-[1-(5-bromo-2-methoxyphenyl)ethyl]hydroxylamine
CID 130061479
methyl (2S)-2-(5-bromo-2-methoxyphenyl)-2-chloroacetate
CID 94376628
2-(4-bromoanilino)-2-(2,5-dimethoxyphenyl)ethanol
CID 61048862
1-(5-bromo-2-methoxyphenyl)-3,3-dimethyl-N-propylbutan-1-amine
CID 43493922
4-bromo-2-(1-bromo-3,3-dimethylbutyl)-1-methoxybenzene
CID 63435538
[(1S)-2-(4-bromo-2-methoxyphenyl)-1-cyanoethyl] N-tert-butylcarbamate
CID 175406249

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-3-tert-butylurea?
The IUPAC name of 1-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-3-tert-butylurea (CID 86779098) is 1-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-3-tert-butylurea.
What is the SMILES notation for 1-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-3-tert-butylurea?
The canonical SMILES for 1-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-3-tert-butylurea is COc1ccc(Br)cc1C(CO)NC(=O)NC(C)(C)C.
What is the InChIKey of 1-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-3-tert-butylurea?
The InChIKey is VRVYVKVZGVAURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3/c1-14(2,3)17-13(19)16-11(8-18)10-7-9(15)5-6-12(10)20-4/h5-7,11,18H,8H2,1-4H3,(H2,16,17,19).
What are the key properties of 1-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-3-tert-butylurea?
1-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-3-tert-butylurea has a molecular weight of 345.24 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]-3-tert-butylurea is sourced from PubChem (CID 86779098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).