2-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]-N-propylacetamide

C14H21BrN2O2 — CID 55133240

IUPAC2-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]-N-propylacetamide
SMILESCCCNC(=O)CN(C)c1ccc(C(C)O)cc1Br
InChIInChI=1S/C14H21BrN2O2/c1-4-7-16-14(19)9-17(3)13-6-5-11(10(2)18)8-12(13)15/h5-6,8,10,18H,4,7,9H2,1-3H3,(H,16,19)
InChIKeyVPJNNRLGLRORKR-UHFFFAOYSA-N
MW329.24 g/mol
LogP2.46
Rot. Bonds6

About 2-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]-N-propylacetamide

2-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]-N-propylacetamide (PubChem CID 55133240) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 2-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]-N-propylacetamide.

Molecular Properties

Compound Name2-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]-N-propylacetamide
PubChem CID55133240
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name2-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]-N-propylacetamide
SMILESCCCNC(=O)CN(C)c1ccc(C(C)O)cc1Br
InChIInChI=1S/C14H21BrN2O2/c1-4-7-16-14(19)9-17(3)13-6-5-11(10(2)18)8-12(13)15/h5-6,8,10,18H,4,7,9H2,1-3H3,(H,16,19)
InChIKeyVPJNNRLGLRORKR-UHFFFAOYSA-N
XLogP2.46
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 52.46
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

2-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]-N-propan-2-ylacetamide
CID 55132276
3-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]-N-methylpropanamide
CID 106916319
2-[4-fluoro-2-[(1R)-1-hydroxyethyl]-N-methylanilino]-N-propylacetamide
CID 78940287
2-[2-[(1S)-1-hydroxyethyl]-N-methylanilino]-N-propylacetamide
CID 63371318
1-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-ol
CID 63371869
2-[2-bromo-N-ethyl-4-[(1R)-1-hydroxyethyl]anilino]-N-methylacetamide
CID 78940265
(1R)-1-[3-bromo-4-[2,2-dimethylpropyl(methyl)amino]phenyl]ethanol
CID 63372756
2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]propan-1-ol
CID 104552647
2-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]-N-(2-methoxyethyl)acetamide
CID 82970493
(1R)-1-[4-[benzyl(methyl)amino]-3-bromophenyl]ethanol
CID 55183003
2-[2-fluoro-4-[(1R)-1-hydroxyethyl]-N-methylanilino]-N-propan-2-ylacetamide
CID 78940649
1-[3-bromo-4-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]ethanol
CID 112661787

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]-N-propylacetamide?
The IUPAC name of 2-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]-N-propylacetamide (CID 55133240) is 2-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]-N-propylacetamide.
What is the SMILES notation for 2-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]-N-propylacetamide?
The canonical SMILES for 2-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]-N-propylacetamide is CCCNC(=O)CN(C)c1ccc(C(C)O)cc1Br.
What is the InChIKey of 2-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]-N-propylacetamide?
The InChIKey is VPJNNRLGLRORKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-4-7-16-14(19)9-17(3)13-6-5-11(10(2)18)8-12(13)15/h5-6,8,10,18H,4,7,9H2,1-3H3,(H,16,19).
What are the key properties of 2-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]-N-propylacetamide?
2-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]-N-propylacetamide has a molecular weight of 329.24 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]-N-propylacetamide is sourced from PubChem (CID 55133240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).