3-[2-chloro-4-(hydroxymethyl)-N-methylanilino]-N,2-dimethylpropanamide

C13H19ClN2O2 — CID 106916419

IUPAC3-[2-chloro-4-(hydroxymethyl)-N-methylanilino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)c1ccc(CO)cc1Cl
InChIInChI=1S/C13H19ClN2O2/c1-9(13(18)15-2)7-16(3)12-5-4-10(8-17)6-11(12)14/h4-6,9,17H,7-8H2,1-3H3,(H,15,18)
InChIKeyDVRHUCSQONBWLR-UHFFFAOYSA-N
MW270.76 g/mol
LogP1.65
Rot. Bonds5

About 3-[2-chloro-4-(hydroxymethyl)-N-methylanilino]-N,2-dimethylpropanamide

3-[2-chloro-4-(hydroxymethyl)-N-methylanilino]-N,2-dimethylpropanamide (PubChem CID 106916419) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 3-[2-chloro-4-(hydroxymethyl)-N-methylanilino]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[2-chloro-4-(hydroxymethyl)-N-methylanilino]-N,2-dimethylpropanamide
PubChem CID106916419
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name3-[2-chloro-4-(hydroxymethyl)-N-methylanilino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)c1ccc(CO)cc1Cl
InChIInChI=1S/C13H19ClN2O2/c1-9(13(18)15-2)7-16(3)12-5-4-10(8-17)6-11(12)14/h4-6,9,17H,7-8H2,1-3H3,(H,15,18)
InChIKeyDVRHUCSQONBWLR-UHFFFAOYSA-N
XLogP1.65
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-chloro-4-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid
CID 106916927
3-[3-chloro-N-methyl-2-(methylaminomethyl)anilino]-N,2-dimethylpropanamide
CID 106916853
3-(4-amino-2-iodo-N-methylanilino)-N,2-dimethylpropanamide
CID 106914273
3-[3-chloro-4-(1-hydroxyethyl)-N-methylanilino]-N,2-dimethylpropanamide
CID 106916395
3-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]-N,2-dimethylpropanamide
CID 106916871
3-(2-amino-N-methylanilino)-N,2-dimethylpropanamide
CID 106914261
3-(2-amino-N-methyl-4-sulfamoylanilino)-N,2-dimethylpropanamide
CID 106914323
[4-[bis(3-methylbutyl)amino]-3-chlorophenyl]methanol
CID 107870425
(E)-3-[4-chloro-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid
CID 106916919
3-[(2-chloro-4-pyridinyl)-methylamino]-N,2-dimethylpropanamide
CID 103757167
[3-chloro-4-[methyl-[(2-methylphenyl)methyl]amino]phenyl]methanol
CID 81151392
[3-chloro-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]phenyl]methanol
CID 81151916

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(hydroxymethyl)-N-methylanilino]-N,2-dimethylpropanamide?
The IUPAC name of 3-[2-chloro-4-(hydroxymethyl)-N-methylanilino]-N,2-dimethylpropanamide (CID 106916419) is 3-[2-chloro-4-(hydroxymethyl)-N-methylanilino]-N,2-dimethylpropanamide.
What is the SMILES notation for 3-[2-chloro-4-(hydroxymethyl)-N-methylanilino]-N,2-dimethylpropanamide?
The canonical SMILES for 3-[2-chloro-4-(hydroxymethyl)-N-methylanilino]-N,2-dimethylpropanamide is CNC(=O)C(C)CN(C)c1ccc(CO)cc1Cl.
What is the InChIKey of 3-[2-chloro-4-(hydroxymethyl)-N-methylanilino]-N,2-dimethylpropanamide?
The InChIKey is DVRHUCSQONBWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-9(13(18)15-2)7-16(3)12-5-4-10(8-17)6-11(12)14/h4-6,9,17H,7-8H2,1-3H3,(H,15,18).
What are the key properties of 3-[2-chloro-4-(hydroxymethyl)-N-methylanilino]-N,2-dimethylpropanamide?
3-[2-chloro-4-(hydroxymethyl)-N-methylanilino]-N,2-dimethylpropanamide has a molecular weight of 270.76 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(hydroxymethyl)-N-methylanilino]-N,2-dimethylpropanamide is sourced from PubChem (CID 106916419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).