N-[4-(aminomethyl)-3-chlorophenyl]-N-(3-chloropropyl)acetamide

C12H16Cl2N2O — CID 151657137

IUPACN-[4-(aminomethyl)-3-chlorophenyl]-N-(3-chloropropyl)acetamide
SMILESCC(=O)N(CCCCl)c1ccc(CN)c(Cl)c1
InChIInChI=1S/C12H16Cl2N2O/c1-9(17)16(6-2-5-13)11-4-3-10(8-15)12(14)7-11/h3-4,7H,2,5-6,8,15H2,1H3
InChIKeyQVSZABXYFKFDOP-UHFFFAOYSA-N
MW275.18 g/mol
LogP2.78
Rot. Bonds5

About N-[4-(aminomethyl)-3-chlorophenyl]-N-(3-chloropropyl)acetamide

N-[4-(aminomethyl)-3-chlorophenyl]-N-(3-chloropropyl)acetamide (PubChem CID 151657137) has the molecular formula C12H16Cl2N2O and a molecular weight of 275.18 g/mol. Its IUPAC name is N-[4-(aminomethyl)-3-chlorophenyl]-N-(3-chloropropyl)acetamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)-3-chlorophenyl]-N-(3-chloropropyl)acetamide
PubChem CID151657137
Molecular FormulaC12H16Cl2N2O
Molecular Weight275.18 g/mol
Exact Mass274.06
IUPAC NameN-[4-(aminomethyl)-3-chlorophenyl]-N-(3-chloropropyl)acetamide
SMILESCC(=O)N(CCCCl)c1ccc(CN)c(Cl)c1
InChIInChI=1S/C12H16Cl2N2O/c1-9(17)16(6-2-5-13)11-4-3-10(8-15)12(14)7-11/h3-4,7H,2,5-6,8,15H2,1H3
InChIKeyQVSZABXYFKFDOP-UHFFFAOYSA-N
XLogP2.78
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-3-chlorophenyl]-N-(3-chloropropyl)acetamide?
The IUPAC name of N-[4-(aminomethyl)-3-chlorophenyl]-N-(3-chloropropyl)acetamide (CID 151657137) is N-[4-(aminomethyl)-3-chlorophenyl]-N-(3-chloropropyl)acetamide.
What is the SMILES notation for N-[4-(aminomethyl)-3-chlorophenyl]-N-(3-chloropropyl)acetamide?
The canonical SMILES for N-[4-(aminomethyl)-3-chlorophenyl]-N-(3-chloropropyl)acetamide is CC(=O)N(CCCCl)c1ccc(CN)c(Cl)c1.
What is the InChIKey of N-[4-(aminomethyl)-3-chlorophenyl]-N-(3-chloropropyl)acetamide?
The InChIKey is QVSZABXYFKFDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O/c1-9(17)16(6-2-5-13)11-4-3-10(8-15)12(14)7-11/h3-4,7H,2,5-6,8,15H2,1H3.
What are the key properties of N-[4-(aminomethyl)-3-chlorophenyl]-N-(3-chloropropyl)acetamide?
N-[4-(aminomethyl)-3-chlorophenyl]-N-(3-chloropropyl)acetamide has a molecular weight of 275.18 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)-3-chlorophenyl]-N-(3-chloropropyl)acetamide is sourced from PubChem (CID 151657137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).