1-(aminomethyl)-N-(2,4,6-trichlorophenyl)cyclobutane-1-carboxamide

C12H13Cl3N2O — CID 115447386

IUPAC1-(aminomethyl)-N-(2,4,6-trichlorophenyl)cyclobutane-1-carboxamide
SMILESNCC1(C(=O)Nc2c(Cl)cc(Cl)cc2Cl)CCC1
InChIInChI=1S/C12H13Cl3N2O/c13-7-4-8(14)10(9(15)5-7)17-11(18)12(6-16)2-1-3-12/h4-5H,1-3,6,16H2,(H,17,18)
InChIKeyBNKKFRXMDQDKJZ-UHFFFAOYSA-N
MW307.61 g/mol
LogP3.71
Rot. Bonds3

About 1-(aminomethyl)-N-(2,4,6-trichlorophenyl)cyclobutane-1-carboxamide

1-(aminomethyl)-N-(2,4,6-trichlorophenyl)cyclobutane-1-carboxamide (PubChem CID 115447386) has the molecular formula C12H13Cl3N2O and a molecular weight of 307.61 g/mol. Its IUPAC name is 1-(aminomethyl)-N-(2,4,6-trichlorophenyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-(aminomethyl)-N-(2,4,6-trichlorophenyl)cyclobutane-1-carboxamide
PubChem CID115447386
Molecular FormulaC12H13Cl3N2O
Molecular Weight307.61 g/mol
Exact Mass306.01
IUPAC Name1-(aminomethyl)-N-(2,4,6-trichlorophenyl)cyclobutane-1-carboxamide
SMILESNCC1(C(=O)Nc2c(Cl)cc(Cl)cc2Cl)CCC1
InChIInChI=1S/C12H13Cl3N2O/c13-7-4-8(14)10(9(15)5-7)17-11(18)12(6-16)2-1-3-12/h4-5H,1-3,6,16H2,(H,17,18)
InChIKeyBNKKFRXMDQDKJZ-UHFFFAOYSA-N
XLogP3.71
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.61
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3,5-dichlorobenzoic acid
CID 82830276
4-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3,5-dichlorobenzoic acid
CID 82812564
1-(aminomethyl)-N-(2,5-dichlorophenyl)cycloheptane-1-carboxamide
CID 115443708
1-(aminomethyl)-N-(2-chloro-4-iodophenyl)cyclobutane-1-carboxamide
CID 113311601
1-(aminomethyl)-N-(2,4,6-trimethylphenyl)cyclobutane-1-carboxamide
CID 80587408
1-(aminomethyl)-N-(2,6-difluorophenyl)cyclobutane-1-carboxamide
CID 80587976
1-(aminomethyl)-N-(2-chloro-4-cyanophenyl)cyclobutane-1-carboxamide
CID 107808093
1-(aminomethyl)-N-(2,6-dibromophenyl)cyclobutane-1-carboxamide
CID 107599762
1-(aminomethyl)-N-(2-chloro-4-fluorophenyl)cyclohexane-1-carboxamide
CID 115437214
1-(aminomethyl)-N-(4-chloro-2-fluorophenyl)cyclopropane-1-carboxamide
CID 115452488
1-[(2,4,6-trichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 55034929
1-(aminomethyl)-N-[(4-chlorophenyl)methyl]cyclobutane-1-carboxamide
CID 113311558

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-(2,4,6-trichlorophenyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-(aminomethyl)-N-(2,4,6-trichlorophenyl)cyclobutane-1-carboxamide (CID 115447386) is 1-(aminomethyl)-N-(2,4,6-trichlorophenyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-(aminomethyl)-N-(2,4,6-trichlorophenyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-(aminomethyl)-N-(2,4,6-trichlorophenyl)cyclobutane-1-carboxamide is NCC1(C(=O)Nc2c(Cl)cc(Cl)cc2Cl)CCC1.
What is the InChIKey of 1-(aminomethyl)-N-(2,4,6-trichlorophenyl)cyclobutane-1-carboxamide?
The InChIKey is BNKKFRXMDQDKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3N2O/c13-7-4-8(14)10(9(15)5-7)17-11(18)12(6-16)2-1-3-12/h4-5H,1-3,6,16H2,(H,17,18).
What are the key properties of 1-(aminomethyl)-N-(2,4,6-trichlorophenyl)cyclobutane-1-carboxamide?
1-(aminomethyl)-N-(2,4,6-trichlorophenyl)cyclobutane-1-carboxamide has a molecular weight of 307.61 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-(2,4,6-trichlorophenyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 115447386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).