N-[3-[benzyl(methyl)amino]propyl]-2-bromobenzamide

C18H21BrN2O — CID 40624141

IUPACN-[3-[benzyl(methyl)amino]propyl]-2-bromobenzamide
SMILESCN(CCCNC(=O)c1ccccc1Br)Cc1ccccc1
InChIInChI=1S/C18H21BrN2O/c1-21(14-15-8-3-2-4-9-15)13-7-12-20-18(22)16-10-5-6-11-17(16)19/h2-6,8-11H,7,12-14H2,1H3,(H,20,22)
InChIKeyXCARQHWTCVZGLN-UHFFFAOYSA-N
MW361.28 g/mol
LogP3.70
Rot. Bonds7

About N-[3-[benzyl(methyl)amino]propyl]-2-bromobenzamide

N-[3-[benzyl(methyl)amino]propyl]-2-bromobenzamide (PubChem CID 40624141) has the molecular formula C18H21BrN2O and a molecular weight of 361.28 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)amino]propyl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[3-[benzyl(methyl)amino]propyl]-2-bromobenzamide
PubChem CID40624141
Molecular FormulaC18H21BrN2O
Molecular Weight361.28 g/mol
Exact Mass360.08
IUPAC NameN-[3-[benzyl(methyl)amino]propyl]-2-bromobenzamide
SMILESCN(CCCNC(=O)c1ccccc1Br)Cc1ccccc1
InChIInChI=1S/C18H21BrN2O/c1-21(14-15-8-3-2-4-9-15)13-7-12-20-18(22)16-10-5-6-11-17(16)19/h2-6,8-11H,7,12-14H2,1H3,(H,20,22)
InChIKeyXCARQHWTCVZGLN-UHFFFAOYSA-N
XLogP3.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-2-bromobenzamide?
The IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-2-bromobenzamide (CID 40624141) is N-[3-[benzyl(methyl)amino]propyl]-2-bromobenzamide.
What is the SMILES notation for N-[3-[benzyl(methyl)amino]propyl]-2-bromobenzamide?
The canonical SMILES for N-[3-[benzyl(methyl)amino]propyl]-2-bromobenzamide is CN(CCCNC(=O)c1ccccc1Br)Cc1ccccc1.
What is the InChIKey of N-[3-[benzyl(methyl)amino]propyl]-2-bromobenzamide?
The InChIKey is XCARQHWTCVZGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O/c1-21(14-15-8-3-2-4-9-15)13-7-12-20-18(22)16-10-5-6-11-17(16)19/h2-6,8-11H,7,12-14H2,1H3,(H,20,22).
What are the key properties of N-[3-[benzyl(methyl)amino]propyl]-2-bromobenzamide?
N-[3-[benzyl(methyl)amino]propyl]-2-bromobenzamide has a molecular weight of 361.28 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(methyl)amino]propyl]-2-bromobenzamide is sourced from PubChem (CID 40624141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).