1-(5-bromo-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea

C14H21BrN2O2 — CID 111113088

IUPAC1-(5-bromo-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea
SMILESCc1ccc(Br)cc1NC(=O)NC(CO)CC(C)C
InChIInChI=1S/C14H21BrN2O2/c1-9(2)6-12(8-18)16-14(19)17-13-7-11(15)5-4-10(13)3/h4-5,7,9,12,18H,6,8H2,1-3H3,(H2,16,17,19)
InChIKeyYIJPPSYXACDMFR-UHFFFAOYSA-N
MW329.24 g/mol
LogP3.29
Rot. Bonds5

About 1-(5-bromo-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea

1-(5-bromo-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea (PubChem CID 111113088) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea
PubChem CID111113088
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name1-(5-bromo-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea
SMILESCc1ccc(Br)cc1NC(=O)NC(CO)CC(C)C
InChIInChI=1S/C14H21BrN2O2/c1-9(2)6-12(8-18)16-14(19)17-13-7-11(15)5-4-10(13)3/h4-5,7,9,12,18H,6,8H2,1-3H3,(H2,16,17,19)
InChIKeyYIJPPSYXACDMFR-UHFFFAOYSA-N
XLogP3.29
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-(5-bromo-2-methylphenyl)-4-methylpentanamide
CID 43712543
(2S)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005442
2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61206153
(2S,3R)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965913
1-(4-bromo-2-fluorophenyl)-3-(1-hydroxybutan-2-yl)urea
CID 110890470
(2S)-2-amino-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-4-methylpentanamide
CID 119764254
2-amino-N-(5-bromo-2-methylphenyl)propanamide;hydrochloride
CID 119279910
1-(5-bromo-2-methylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894507
1-[2-(dimethylamino)phenyl]-3-(1-hydroxy-4-methylpentan-2-yl)urea
CID 111113058
2-amino-N-(5-bromo-2-methylphenyl)-3-methylbutanamide
CID 43712521
1-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-pyridin-4-ylurea
CID 95629506
3-amino-N-(5-bromo-2-methylphenyl)-2-hydroxypropanamide
CID 115180320

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea?
The IUPAC name of 1-(5-bromo-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea (CID 111113088) is 1-(5-bromo-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea is Cc1ccc(Br)cc1NC(=O)NC(CO)CC(C)C.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea?
The InChIKey is YIJPPSYXACDMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-9(2)6-12(8-18)16-14(19)17-13-7-11(15)5-4-10(13)3/h4-5,7,9,12,18H,6,8H2,1-3H3,(H2,16,17,19).
What are the key properties of 1-(5-bromo-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea?
1-(5-bromo-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea has a molecular weight of 329.24 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea is sourced from PubChem (CID 111113088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).