2-bromo-N-(2-bromoethyl)-N-[(3,4-dichlorophenyl)methyl]ethanamine

C11H13Br2Cl2N — CID 46934125

IUPAC2-bromo-N-(2-bromoethyl)-N-[(3,4-dichlorophenyl)methyl]ethanamine
SMILESClc1ccc(CN(CCBr)CCBr)cc1Cl
InChIInChI=1S/C11H13Br2Cl2N/c12-3-5-16(6-4-13)8-9-1-2-10(14)11(15)7-9/h1-2,7H,3-6,8H2
InChIKeyPSHFZXXUNFXHIB-UHFFFAOYSA-N
MW389.95 g/mol
LogP4.59
Rot. Bonds6

About 2-bromo-N-(2-bromoethyl)-N-[(3,4-dichlorophenyl)methyl]ethanamine

2-bromo-N-(2-bromoethyl)-N-[(3,4-dichlorophenyl)methyl]ethanamine (PubChem CID 46934125) has the molecular formula C11H13Br2Cl2N and a molecular weight of 389.95 g/mol. Its IUPAC name is 2-bromo-N-(2-bromoethyl)-N-[(3,4-dichlorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-bromo-N-(2-bromoethyl)-N-[(3,4-dichlorophenyl)methyl]ethanamine
PubChem CID46934125
Molecular FormulaC11H13Br2Cl2N
Molecular Weight389.95 g/mol
Exact Mass386.88
IUPAC Name2-bromo-N-(2-bromoethyl)-N-[(3,4-dichlorophenyl)methyl]ethanamine
SMILESClc1ccc(CN(CCBr)CCBr)cc1Cl
InChIInChI=1S/C11H13Br2Cl2N/c12-3-5-16(6-4-13)8-9-1-2-10(14)11(15)7-9/h1-2,7H,3-6,8H2
InChIKeyPSHFZXXUNFXHIB-UHFFFAOYSA-N
XLogP4.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.95
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-bromo-N-(2-bromoethyl)-N-[(3,4-dichlorophenyl)methyl]ethanamine?
The IUPAC name of 2-bromo-N-(2-bromoethyl)-N-[(3,4-dichlorophenyl)methyl]ethanamine (CID 46934125) is 2-bromo-N-(2-bromoethyl)-N-[(3,4-dichlorophenyl)methyl]ethanamine.
What is the SMILES notation for 2-bromo-N-(2-bromoethyl)-N-[(3,4-dichlorophenyl)methyl]ethanamine?
The canonical SMILES for 2-bromo-N-(2-bromoethyl)-N-[(3,4-dichlorophenyl)methyl]ethanamine is Clc1ccc(CN(CCBr)CCBr)cc1Cl.
What is the InChIKey of 2-bromo-N-(2-bromoethyl)-N-[(3,4-dichlorophenyl)methyl]ethanamine?
The InChIKey is PSHFZXXUNFXHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2Cl2N/c12-3-5-16(6-4-13)8-9-1-2-10(14)11(15)7-9/h1-2,7H,3-6,8H2.
What are the key properties of 2-bromo-N-(2-bromoethyl)-N-[(3,4-dichlorophenyl)methyl]ethanamine?
2-bromo-N-(2-bromoethyl)-N-[(3,4-dichlorophenyl)methyl]ethanamine has a molecular weight of 389.95 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-bromoethyl)-N-[(3,4-dichlorophenyl)methyl]ethanamine is sourced from PubChem (CID 46934125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).