2-chloro-N-[2-(dimethylamino)ethyl]-3,4-dihydroxybenzamide

C11H15ClN2O3 — CID 142493989

IUPAC2-chloro-N-[2-(dimethylamino)ethyl]-3,4-dihydroxybenzamide
SMILESCN(C)CCNC(=O)c1ccc(O)c(O)c1Cl
InChIInChI=1S/C11H15ClN2O3/c1-14(2)6-5-13-11(17)7-3-4-8(15)10(16)9(7)12/h3-4,15-16H,5-6H2,1-2H3,(H,13,17)
InChIKeyMTHHCXKTJSWWLT-UHFFFAOYSA-N
MW258.70 g/mol
LogP1.04
Rot. Bonds4

About 2-chloro-N-[2-(dimethylamino)ethyl]-3,4-dihydroxybenzamide

2-chloro-N-[2-(dimethylamino)ethyl]-3,4-dihydroxybenzamide (PubChem CID 142493989) has the molecular formula C11H15ClN2O3 and a molecular weight of 258.70 g/mol. Its IUPAC name is 2-chloro-N-[2-(dimethylamino)ethyl]-3,4-dihydroxybenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(dimethylamino)ethyl]-3,4-dihydroxybenzamide
PubChem CID142493989
Molecular FormulaC11H15ClN2O3
Molecular Weight258.70 g/mol
Exact Mass258.08
IUPAC Name2-chloro-N-[2-(dimethylamino)ethyl]-3,4-dihydroxybenzamide
SMILESCN(C)CCNC(=O)c1ccc(O)c(O)c1Cl
InChIInChI=1S/C11H15ClN2O3/c1-14(2)6-5-13-11(17)7-3-4-8(15)10(16)9(7)12/h3-4,15-16H,5-6H2,1-2H3,(H,13,17)
InChIKeyMTHHCXKTJSWWLT-UHFFFAOYSA-N
XLogP1.04
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-ethyl-3,4-dihydroxybenzamide
CID 131977281
2-chloro-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide
CID 6465941
2-chloro-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide
CID 110763480
(4S,5R,6S)-3-[[bis[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]amino]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 142494063
(4S,5R,6S)-3-[[bis[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]amino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 146620477
(4S,5R,6S)-3-[[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propyl-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 146619640
2-chloro-N-[2-(dimethylamino)ethyl]-4-(methanesulfonamido)benzamide
CID 43908500
4-chloro-N-[2-[ethyl(methyl)amino]ethyl]-2-hydroxybenzamide
CID 62634790
2,3,4-trihydroxy-N-(2-hydroxyethyl)benzamide
CID 141183916
1-chloro-N-[2-(dimethylamino)ethyl]-7-methoxy-9-oxo-10H-acridine-2-carboxamide
CID 139892440
N-[2-(dimethylamino)ethyl]-2,6-difluorobenzamide
CID 17249262
2-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]acetic acid
CID 114199769

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(dimethylamino)ethyl]-3,4-dihydroxybenzamide?
The IUPAC name of 2-chloro-N-[2-(dimethylamino)ethyl]-3,4-dihydroxybenzamide (CID 142493989) is 2-chloro-N-[2-(dimethylamino)ethyl]-3,4-dihydroxybenzamide.
What is the SMILES notation for 2-chloro-N-[2-(dimethylamino)ethyl]-3,4-dihydroxybenzamide?
The canonical SMILES for 2-chloro-N-[2-(dimethylamino)ethyl]-3,4-dihydroxybenzamide is CN(C)CCNC(=O)c1ccc(O)c(O)c1Cl.
What is the InChIKey of 2-chloro-N-[2-(dimethylamino)ethyl]-3,4-dihydroxybenzamide?
The InChIKey is MTHHCXKTJSWWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3/c1-14(2)6-5-13-11(17)7-3-4-8(15)10(16)9(7)12/h3-4,15-16H,5-6H2,1-2H3,(H,13,17).
What are the key properties of 2-chloro-N-[2-(dimethylamino)ethyl]-3,4-dihydroxybenzamide?
2-chloro-N-[2-(dimethylamino)ethyl]-3,4-dihydroxybenzamide has a molecular weight of 258.70 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(dimethylamino)ethyl]-3,4-dihydroxybenzamide is sourced from PubChem (CID 142493989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).