N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromobenzamide

C20H21BrN2O — CID 162658891

IUPACN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromobenzamide
SMILESO=C(NCC12CC(CN1Cc1ccccc1)C2)c1cccc(Br)c1
InChIInChI=1S/C20H21BrN2O/c21-18-8-4-7-17(9-18)19(24)22-14-20-10-16(11-20)13-23(20)12-15-5-2-1-3-6-15/h1-9,16H,10-14H2,(H,22,24)
InChIKeyXABLFPNAEPIHSS-UHFFFAOYSA-N
MW385.31 g/mol
LogP3.84
Rot. Bonds5

About N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromobenzamide

N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromobenzamide (PubChem CID 162658891) has the molecular formula C20H21BrN2O and a molecular weight of 385.31 g/mol. Its IUPAC name is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromobenzamide
PubChem CID162658891
Molecular FormulaC20H21BrN2O
Molecular Weight385.31 g/mol
Exact Mass384.08
IUPAC NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromobenzamide
SMILESO=C(NCC12CC(CN1Cc1ccccc1)C2)c1cccc(Br)c1
InChIInChI=1S/C20H21BrN2O/c21-18-8-4-7-17(9-18)19(24)22-14-20-10-16(11-20)13-23(20)12-15-5-2-1-3-6-15/h1-9,16H,10-14H2,(H,22,24)
InChIKeyXABLFPNAEPIHSS-UHFFFAOYSA-N
XLogP3.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 2057509
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4-bromo-N-[2-(1-pyrrolidinyl)ethyl]benzamide
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N-(2-aminoethyl)-3-bromobenzamide
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CID 4678807
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N-[2-(4-Benzylpiperazin-1-yl)ethyl]-2-bromobenzamide
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CID 45259536

Frequently Asked Questions

What is the IUPAC name of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromobenzamide?
The IUPAC name of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromobenzamide (CID 162658891) is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromobenzamide.
What is the SMILES notation for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromobenzamide?
The canonical SMILES for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromobenzamide is O=C(NCC12CC(CN1Cc1ccccc1)C2)c1cccc(Br)c1.
What is the InChIKey of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromobenzamide?
The InChIKey is XABLFPNAEPIHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O/c21-18-8-4-7-17(9-18)19(24)22-14-20-10-16(11-20)13-23(20)12-15-5-2-1-3-6-15/h1-9,16H,10-14H2,(H,22,24).
What are the key properties of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromobenzamide?
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromobenzamide has a molecular weight of 385.31 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-bromobenzamide is sourced from PubChem (CID 162658891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).