2-(aminomethyl)-N-(6-chloro-1,3-benzodioxol-5-yl)butanamide

C12H15ClN2O3 — CID 65224990

IUPAC2-(aminomethyl)-N-(6-chloro-1,3-benzodioxol-5-yl)butanamide
SMILESCCC(CN)C(=O)Nc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C12H15ClN2O3/c1-2-7(5-14)12(16)15-9-4-11-10(3-8(9)13)17-6-18-11/h3-4,7H,2,5-6,14H2,1H3,(H,15,16)
InChIKeyYAINLBGCNATINM-UHFFFAOYSA-N
MW270.72 g/mol
LogP1.99
Rot. Bonds4

About 2-(aminomethyl)-N-(6-chloro-1,3-benzodioxol-5-yl)butanamide

2-(aminomethyl)-N-(6-chloro-1,3-benzodioxol-5-yl)butanamide (PubChem CID 65224990) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(6-chloro-1,3-benzodioxol-5-yl)butanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-(6-chloro-1,3-benzodioxol-5-yl)butanamide
PubChem CID65224990
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name2-(aminomethyl)-N-(6-chloro-1,3-benzodioxol-5-yl)butanamide
SMILESCCC(CN)C(=O)Nc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C12H15ClN2O3/c1-2-7(5-14)12(16)15-9-4-11-10(3-8(9)13)17-6-18-11/h3-4,7H,2,5-6,14H2,1H3,(H,15,16)
InChIKeyYAINLBGCNATINM-UHFFFAOYSA-N
XLogP1.99
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-N-(6-methyl-1,3-benzodioxol-5-yl)butanamide
CID 115186861
4-amino-N-(6-chloro-1,3-benzodioxol-5-yl)-2-methylbutanamide
CID 80543534
1-[(2R)-butan-2-yl]-3-(6-chloro-1,3-benzodioxol-5-yl)urea
CID 51928180
5-amino-N-(6-chloro-1,3-benzodioxol-5-yl)-2-methylpentanamide
CID 104683888
2-(aminomethyl)-N-(2-chloro-4,5-dimethoxyphenyl)butanamide
CID 65225390
3-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanamide
CID 55105178
3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897911
N-(6-chloro-1,3-benzodioxol-5-yl)butanamide
CID 34536772
2-ethyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide
CID 110461480
2-(methylaminomethyl)-N-(6-methyl-1,3-benzodioxol-5-yl)butanamide
CID 115188767
2-(aminomethyl)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)pentanamide
CID 65224903
2-(aminomethyl)-N-(2-chloro-5-methylsulfonylphenyl)butanamide
CID 65225878

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(6-chloro-1,3-benzodioxol-5-yl)butanamide?
The IUPAC name of 2-(aminomethyl)-N-(6-chloro-1,3-benzodioxol-5-yl)butanamide (CID 65224990) is 2-(aminomethyl)-N-(6-chloro-1,3-benzodioxol-5-yl)butanamide.
What is the SMILES notation for 2-(aminomethyl)-N-(6-chloro-1,3-benzodioxol-5-yl)butanamide?
The canonical SMILES for 2-(aminomethyl)-N-(6-chloro-1,3-benzodioxol-5-yl)butanamide is CCC(CN)C(=O)Nc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 2-(aminomethyl)-N-(6-chloro-1,3-benzodioxol-5-yl)butanamide?
The InChIKey is YAINLBGCNATINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-2-7(5-14)12(16)15-9-4-11-10(3-8(9)13)17-6-18-11/h3-4,7H,2,5-6,14H2,1H3,(H,15,16).
What are the key properties of 2-(aminomethyl)-N-(6-chloro-1,3-benzodioxol-5-yl)butanamide?
2-(aminomethyl)-N-(6-chloro-1,3-benzodioxol-5-yl)butanamide has a molecular weight of 270.72 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(6-chloro-1,3-benzodioxol-5-yl)butanamide is sourced from PubChem (CID 65224990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).