1-(aminomethyl)-N-(5-bromo-2-cyanophenyl)cyclobutane-1-carboxamide

C13H14BrN3O — CID 107798245

IUPAC1-(aminomethyl)-N-(5-bromo-2-cyanophenyl)cyclobutane-1-carboxamide
SMILESN#Cc1ccc(Br)cc1NC(=O)C1(CN)CCC1
InChIInChI=1S/C13H14BrN3O/c14-10-3-2-9(7-15)11(6-10)17-12(18)13(8-16)4-1-5-13/h2-3,6H,1,4-5,8,16H2,(H,17,18)
InChIKeyITABXEASWPRDOE-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.39
Rot. Bonds3

About 1-(aminomethyl)-N-(5-bromo-2-cyanophenyl)cyclobutane-1-carboxamide

1-(aminomethyl)-N-(5-bromo-2-cyanophenyl)cyclobutane-1-carboxamide (PubChem CID 107798245) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 1-(aminomethyl)-N-(5-bromo-2-cyanophenyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-(aminomethyl)-N-(5-bromo-2-cyanophenyl)cyclobutane-1-carboxamide
PubChem CID107798245
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name1-(aminomethyl)-N-(5-bromo-2-cyanophenyl)cyclobutane-1-carboxamide
SMILESN#Cc1ccc(Br)cc1NC(=O)C1(CN)CCC1
InChIInChI=1S/C13H14BrN3O/c14-10-3-2-9(7-15)11(6-10)17-12(18)13(8-16)4-1-5-13/h2-3,6H,1,4-5,8,16H2,(H,17,18)
InChIKeyITABXEASWPRDOE-UHFFFAOYSA-N
XLogP2.39
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(aminomethyl)-N-(4-bromo-2-cyanophenyl)cyclobutane-1-carboxamide
CID 82708785
1-(aminomethyl)-N-(5-chloro-2-cyanophenyl)cyclopentane-1-carboxamide
CID 115434808
2-[1-(aminomethyl)cyclobutyl]-N-(5-bromo-2-cyanophenyl)acetamide
CID 107798155
2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-bromobenzoic acid
CID 115435155
1-[2-(5-bromo-2-cyanoanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 107797184
1-(aminomethyl)-N-(2,4-dibromophenyl)cycloheptane-1-carboxamide
CID 115443809
1-[(5-bromo-2-cyanophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 107800299
2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-4-bromobenzoic acid
CID 115437697
1-(aminomethyl)-N-(4-bromo-2-methylphenyl)cyclopentane-1-carboxamide
CID 81484278
1-(aminomethyl)-N-(5-bromo-2-methoxyphenyl)cycloheptane-1-carboxamide
CID 115444052
1-(aminomethyl)-N-(2-bromo-4-nitrophenyl)cyclobutane-1-carboxamide
CID 115447730
N-(5-bromo-2-cyanophenyl)-4-cyanooxane-4-carboxamide
CID 104880272

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-(5-bromo-2-cyanophenyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-(aminomethyl)-N-(5-bromo-2-cyanophenyl)cyclobutane-1-carboxamide (CID 107798245) is 1-(aminomethyl)-N-(5-bromo-2-cyanophenyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-(aminomethyl)-N-(5-bromo-2-cyanophenyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-(aminomethyl)-N-(5-bromo-2-cyanophenyl)cyclobutane-1-carboxamide is N#Cc1ccc(Br)cc1NC(=O)C1(CN)CCC1.
What is the InChIKey of 1-(aminomethyl)-N-(5-bromo-2-cyanophenyl)cyclobutane-1-carboxamide?
The InChIKey is ITABXEASWPRDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c14-10-3-2-9(7-15)11(6-10)17-12(18)13(8-16)4-1-5-13/h2-3,6H,1,4-5,8,16H2,(H,17,18).
What are the key properties of 1-(aminomethyl)-N-(5-bromo-2-cyanophenyl)cyclobutane-1-carboxamide?
1-(aminomethyl)-N-(5-bromo-2-cyanophenyl)cyclobutane-1-carboxamide has a molecular weight of 308.18 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-(5-bromo-2-cyanophenyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 107798245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).