N-(2-chloroethyl)-2,5-dihydroxy-N-propan-2-ylbenzamide

C12H16ClNO3 — CID 107725804

IUPACN-(2-chloroethyl)-2,5-dihydroxy-N-propan-2-ylbenzamide
SMILESCC(C)N(CCCl)C(=O)c1cc(O)ccc1O
InChIInChI=1S/C12H16ClNO3/c1-8(2)14(6-5-13)12(17)10-7-9(15)3-4-11(10)16/h3-4,7-8,15-16H,5-6H2,1-2H3
InChIKeyBVRZSNIBEWIBNA-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.19
Rot. Bonds4

About N-(2-chloroethyl)-2,5-dihydroxy-N-propan-2-ylbenzamide

N-(2-chloroethyl)-2,5-dihydroxy-N-propan-2-ylbenzamide (PubChem CID 107725804) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is N-(2-chloroethyl)-2,5-dihydroxy-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-2,5-dihydroxy-N-propan-2-ylbenzamide
PubChem CID107725804
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC NameN-(2-chloroethyl)-2,5-dihydroxy-N-propan-2-ylbenzamide
SMILESCC(C)N(CCCl)C(=O)c1cc(O)ccc1O
InChIInChI=1S/C12H16ClNO3/c1-8(2)14(6-5-13)12(17)10-7-9(15)3-4-11(10)16/h3-4,7-8,15-16H,5-6H2,1-2H3
InChIKeyBVRZSNIBEWIBNA-UHFFFAOYSA-N
XLogP2.19
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dihydroxy-N-(2-hydroxyethyl)-N-propan-2-ylbenzamide
CID 107722686
N-(3-amino-3-sulfanylidenepropyl)-2,5-dihydroxy-N-propan-2-ylbenzamide
CID 107722079
N-(3-chloropropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide
CID 63390870
N-(2-chloroethyl)-2-hydroxy-4-methyl-N-propan-2-ylbenzamide
CID 63393752
3-[(2-chloro-5-hydroxybenzoyl)-propan-2-ylamino]propanoic acid
CID 106500210
5-chloro-2-hydroxy-N-(2-hydroxyethyl)-N-propan-2-ylbenzamide
CID 43573260
N-(2-bromoethyl)-2-chloro-5-hydroxy-N-propan-2-ylbenzamide
CID 106503099
2-hydroxy-N-(2-hydroxyethyl)-5-methyl-N-propan-2-ylbenzamide
CID 43573156
2-chloro-5-hydroxy-N-pentyl-N-propan-2-ylbenzamide
CID 106501622
2-amino-5-hydroxy-N-(2-hydroxyethyl)-N-propan-2-ylbenzamide
CID 107074136
N-(2-chloroethyl)-2-methylsulfanyl-N-propan-2-ylbenzamide
CID 79206105
2,5-dihydroxy-N-(2-hydroxypropyl)-N-methylbenzamide
CID 107722894

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-2,5-dihydroxy-N-propan-2-ylbenzamide?
The IUPAC name of N-(2-chloroethyl)-2,5-dihydroxy-N-propan-2-ylbenzamide (CID 107725804) is N-(2-chloroethyl)-2,5-dihydroxy-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(2-chloroethyl)-2,5-dihydroxy-N-propan-2-ylbenzamide?
The canonical SMILES for N-(2-chloroethyl)-2,5-dihydroxy-N-propan-2-ylbenzamide is CC(C)N(CCCl)C(=O)c1cc(O)ccc1O.
What is the InChIKey of N-(2-chloroethyl)-2,5-dihydroxy-N-propan-2-ylbenzamide?
The InChIKey is BVRZSNIBEWIBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-8(2)14(6-5-13)12(17)10-7-9(15)3-4-11(10)16/h3-4,7-8,15-16H,5-6H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-2,5-dihydroxy-N-propan-2-ylbenzamide?
N-(2-chloroethyl)-2,5-dihydroxy-N-propan-2-ylbenzamide has a molecular weight of 257.72 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-2,5-dihydroxy-N-propan-2-ylbenzamide is sourced from PubChem (CID 107725804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).