[2,5-dihydroxy-2-(2-methylphenyl)pentyl]carbamic acid

C13H19NO4 — CID 121416282

IUPAC[2,5-dihydroxy-2-(2-methylphenyl)pentyl]carbamic acid
SMILESCc1ccccc1C(O)(CCCO)CNC(=O)O
InChIInChI=1S/C13H19NO4/c1-10-5-2-3-6-11(10)13(18,7-4-8-15)9-14-12(16)17/h2-3,5-6,14-15,18H,4,7-9H2,1H3,(H,16,17)
InChIKeyZHBVUPKYDSZFRU-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.22
Rot. Bonds6

About [2,5-dihydroxy-2-(2-methylphenyl)pentyl]carbamic acid

[2,5-dihydroxy-2-(2-methylphenyl)pentyl]carbamic acid (PubChem CID 121416282) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is [2,5-dihydroxy-2-(2-methylphenyl)pentyl]carbamic acid.

Molecular Properties

Compound Name[2,5-dihydroxy-2-(2-methylphenyl)pentyl]carbamic acid
PubChem CID121416282
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name[2,5-dihydroxy-2-(2-methylphenyl)pentyl]carbamic acid
SMILESCc1ccccc1C(O)(CCCO)CNC(=O)O
InChIInChI=1S/C13H19NO4/c1-10-5-2-3-6-11(10)13(18,7-4-8-15)9-14-12(16)17/h2-3,5-6,14-15,18H,4,7-9H2,1H3,(H,16,17)
InChIKeyZHBVUPKYDSZFRU-UHFFFAOYSA-N
XLogP1.22
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

[2-hydroxy-2-(2-methylphenyl)propyl]carbamic acid
CID 118168944
methyl 2-(aminomethyl)-5-hydroxy-2-(2-methylphenyl)pentanoate
CID 106509046
10-phenylnonadecane-1,10-diol
CID 159665017
3-[tris(2-methylphenyl)methylamino]propan-1-ol
CID 67427020
octan-1-ol;1,2-xylene
CID 68579692
1-(2-chloro-6-methylphenyl)-3-(2-ethyl-2,5-dihydroxypentyl)urea
CID 72920762
(2,5-dihydroxy-2-methyl-1-phenylpentyl)carbamic acid
CID 121416284
benzoic acid;hexan-1-ol
CID 163447913
benzoic acid;hexan-1-ol
CID 175334621
benzoic acid;tridecan-1-ol
CID 67710151
2,5-dihydroxy-2-methyl-1-phenylpentan-1-one
CID 175459425
2-hydroxy-2-methyl-3-(2-methylanilino)propanoic acid
CID 104643822

Frequently Asked Questions

What is the IUPAC name of [2,5-dihydroxy-2-(2-methylphenyl)pentyl]carbamic acid?
The IUPAC name of [2,5-dihydroxy-2-(2-methylphenyl)pentyl]carbamic acid (CID 121416282) is [2,5-dihydroxy-2-(2-methylphenyl)pentyl]carbamic acid.
What is the SMILES notation for [2,5-dihydroxy-2-(2-methylphenyl)pentyl]carbamic acid?
The canonical SMILES for [2,5-dihydroxy-2-(2-methylphenyl)pentyl]carbamic acid is Cc1ccccc1C(O)(CCCO)CNC(=O)O.
What is the InChIKey of [2,5-dihydroxy-2-(2-methylphenyl)pentyl]carbamic acid?
The InChIKey is ZHBVUPKYDSZFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-10-5-2-3-6-11(10)13(18,7-4-8-15)9-14-12(16)17/h2-3,5-6,14-15,18H,4,7-9H2,1H3,(H,16,17).
What are the key properties of [2,5-dihydroxy-2-(2-methylphenyl)pentyl]carbamic acid?
[2,5-dihydroxy-2-(2-methylphenyl)pentyl]carbamic acid has a molecular weight of 253.30 g/mol, XLogP of 1.22, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dihydroxy-2-(2-methylphenyl)pentyl]carbamic acid is sourced from PubChem (CID 121416282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).