4-[4-(chloromethyl)phenyl]-3,4-dihydroxybutanamide

C11H14ClNO3 — CID 171898697

IUPAC4-[4-(chloromethyl)phenyl]-3,4-dihydroxybutanamide
SMILESNC(=O)CC(O)C(O)c1ccc(CCl)cc1
InChIInChI=1S/C11H14ClNO3/c12-6-7-1-3-8(4-2-7)11(16)9(14)5-10(13)15/h1-4,9,11,14,16H,5-6H2,(H2,13,15)
InChIKeyVIOQYTLYKYMKPS-UHFFFAOYSA-N
MW243.69 g/mol
LogP0.70
Rot. Bonds5

About 4-[4-(chloromethyl)phenyl]-3,4-dihydroxybutanamide

4-[4-(chloromethyl)phenyl]-3,4-dihydroxybutanamide (PubChem CID 171898697) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is 4-[4-(chloromethyl)phenyl]-3,4-dihydroxybutanamide.

Molecular Properties

Compound Name4-[4-(chloromethyl)phenyl]-3,4-dihydroxybutanamide
PubChem CID171898697
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name4-[4-(chloromethyl)phenyl]-3,4-dihydroxybutanamide
SMILESNC(=O)CC(O)C(O)c1ccc(CCl)cc1
InChIInChI=1S/C11H14ClNO3/c12-6-7-1-3-8(4-2-7)11(16)9(14)5-10(13)15/h1-4,9,11,14,16H,5-6H2,(H2,13,15)
InChIKeyVIOQYTLYKYMKPS-UHFFFAOYSA-N
XLogP0.70
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(bromomethyl)phenyl]-3,4-dihydroxybutanamide
CID 171900239
4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanamide
CID 171898699
4-(4-bromophenyl)-3,4-dihydroxybutanamide
CID 171900225
3,4-dihydroxy-4-phenylbutanamide
CID 171898569
4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171899034
4-[4-(carbamoylamino)phenyl]-3,4-dihydroxybutanamide
CID 171899571
4-(4-amino-1,2-dihydroxy-4-oxobutyl)-N-methylbenzamide
CID 171899667
2-[4-(4-amino-1,2-dihydroxy-4-oxobutyl)phenoxy]acetic acid
CID 171899789
3,4-dihydroxy-4-[4-(trifluoromethylsulfanyl)phenyl]butanamide
CID 171899706
4-(3-aminophenyl)-3,4-dihydroxybutanamide
CID 171898668
4-[4-(1,3-dioxolan-2-yl)phenyl]-3,4-dihydroxybutanamide
CID 171899906
3,4-dihydroxy-4-naphthalen-2-ylbutanamide
CID 171899360

Frequently Asked Questions

What is the IUPAC name of 4-[4-(chloromethyl)phenyl]-3,4-dihydroxybutanamide?
The IUPAC name of 4-[4-(chloromethyl)phenyl]-3,4-dihydroxybutanamide (CID 171898697) is 4-[4-(chloromethyl)phenyl]-3,4-dihydroxybutanamide.
What is the SMILES notation for 4-[4-(chloromethyl)phenyl]-3,4-dihydroxybutanamide?
The canonical SMILES for 4-[4-(chloromethyl)phenyl]-3,4-dihydroxybutanamide is NC(=O)CC(O)C(O)c1ccc(CCl)cc1.
What is the InChIKey of 4-[4-(chloromethyl)phenyl]-3,4-dihydroxybutanamide?
The InChIKey is VIOQYTLYKYMKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c12-6-7-1-3-8(4-2-7)11(16)9(14)5-10(13)15/h1-4,9,11,14,16H,5-6H2,(H2,13,15).
What are the key properties of 4-[4-(chloromethyl)phenyl]-3,4-dihydroxybutanamide?
4-[4-(chloromethyl)phenyl]-3,4-dihydroxybutanamide has a molecular weight of 243.69 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(chloromethyl)phenyl]-3,4-dihydroxybutanamide is sourced from PubChem (CID 171898697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).