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

C11H14ClNO3 — CID 171898699

IUPAC4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanamide
SMILESNC(=O)CC(O)C(O)c1cccc(CCl)c1
InChIInChI=1S/C11H14ClNO3/c12-6-7-2-1-3-8(4-7)11(16)9(14)5-10(13)15/h1-4,9,11,14,16H,5-6H2,(H2,13,15)
InChIKeyHCGRISWIUUVXAU-UHFFFAOYSA-N
MW243.69 g/mol
LogP0.70
Rot. Bonds5

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

4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanamide (PubChem CID 171898699) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanamide.

Molecular Properties

Compound Name4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanamide
PubChem CID171898699
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanamide
SMILESNC(=O)CC(O)C(O)c1cccc(CCl)c1
InChIInChI=1S/C11H14ClNO3/c12-6-7-2-1-3-8(4-7)11(16)9(14)5-10(13)15/h1-4,9,11,14,16H,5-6H2,(H2,13,15)
InChIKeyHCGRISWIUUVXAU-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

2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171899481
ethyl 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171896907
4-(3-aminophenyl)-3,4-dihydroxybutanamide
CID 171898668
4-[4-(chloromethyl)phenyl]-3,4-dihydroxybutanamide
CID 171898697
methyl 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetate
CID 171899743
3,4-dihydroxy-4-phenylbutanamide
CID 171898569
4-(3-formylphenyl)-3,4-dihydroxybutanamide
CID 171898794
4-bromo-1-[3-(chloromethyl)phenyl]butane-1,2-diol
CID 171891534
benzyl N-[3-[3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171855447
3,4-dihydroxy-4-naphthalen-2-ylbutanamide
CID 171899360
1-[3-(chloromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171889742
1-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid
CID 171899979

Frequently Asked Questions

What is the IUPAC name of 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanamide?
The IUPAC name of 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanamide (CID 171898699) is 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanamide.
What is the SMILES notation for 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanamide?
The canonical SMILES for 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanamide is NC(=O)CC(O)C(O)c1cccc(CCl)c1.
What is the InChIKey of 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanamide?
The InChIKey is HCGRISWIUUVXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c12-6-7-2-1-3-8(4-7)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-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanamide?
4-[3-(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-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanamide is sourced from PubChem (CID 171898699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).