2-bromo-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]acetamide

C13H17BrCl2N2O — CID 67442520

IUPAC2-bromo-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]acetamide
SMILESCN(CCCNC(=O)CBr)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17BrCl2N2O/c1-18(6-2-5-17-13(19)8-14)9-10-3-4-11(15)12(16)7-10/h3-4,7H,2,5-6,8-9H2,1H3,(H,17,19)
InChIKeyAIWDCRKOZCBELC-UHFFFAOYSA-N
MW368.10 g/mol
LogP3.33
Rot. Bonds7

About 2-bromo-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]acetamide

2-bromo-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]acetamide (PubChem CID 67442520) has the molecular formula C13H17BrCl2N2O and a molecular weight of 368.10 g/mol. Its IUPAC name is 2-bromo-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]acetamide
PubChem CID67442520
Molecular FormulaC13H17BrCl2N2O
Molecular Weight368.10 g/mol
Exact Mass365.99
IUPAC Name2-bromo-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]acetamide
SMILESCN(CCCNC(=O)CBr)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17BrCl2N2O/c1-18(6-2-5-17-13(19)8-14)9-10-3-4-11(15)12(16)7-10/h3-4,7H,2,5-6,8-9H2,1H3,(H,17,19)
InChIKeyAIWDCRKOZCBELC-UHFFFAOYSA-N
XLogP3.33
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.10
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromopropyl)-2-(3,4-dichlorophenyl)acetamide
CID 63047188
2-(3,4-dichlorophenyl)-N-[3-[2-(dimethylamino)ethyldisulfanyl]propyl]acetamide
CID 142460671
methyl 2-[(3,4-dichlorophenyl)methyl-methylamino]acetate
CID 60670410
2-chloro-4-[[2-[(3,4-dichlorophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenol
CID 142099000
3-(3,4-dichlorophenyl)-N-[3-(N-methylanilino)propyl]propanamide
CID 100597497
N'-[(3,4-dichlorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 43373737
4-[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]butanoic acid
CID 122021758
2-[(3-chloro-4-methoxyphenyl)methyl-methylamino]-N-(3-methoxypropyl)acetamide
CID 71910467
3-[(3,4-dichlorophenyl)methyl-methylamino]propanethioamide
CID 29009744
N'-[(3,4-dichlorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 62591895
2-(3,4-dichlorophenyl)-N-[3-(ethylamino)propyl]acetamide
CID 55146750
2-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 111306373

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]acetamide?
The IUPAC name of 2-bromo-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]acetamide (CID 67442520) is 2-bromo-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]acetamide.
What is the SMILES notation for 2-bromo-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]acetamide?
The canonical SMILES for 2-bromo-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]acetamide is CN(CCCNC(=O)CBr)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-bromo-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]acetamide?
The InChIKey is AIWDCRKOZCBELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrCl2N2O/c1-18(6-2-5-17-13(19)8-14)9-10-3-4-11(15)12(16)7-10/h3-4,7H,2,5-6,8-9H2,1H3,(H,17,19).
What are the key properties of 2-bromo-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]acetamide?
2-bromo-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]acetamide has a molecular weight of 368.10 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]acetamide is sourced from PubChem (CID 67442520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).