N-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethoxy)propan-1-amine

C12H16BrCl2NO — CID 106306137

IUPACN-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethoxy)propan-1-amine
SMILESClCCOCCCNCc1ccc(Br)cc1Cl
InChIInChI=1S/C12H16BrCl2NO/c13-11-3-2-10(12(15)8-11)9-16-5-1-6-17-7-4-14/h2-3,8,16H,1,4-7,9H2
InChIKeyVLHAKWXXNNVTRM-UHFFFAOYSA-N
MW341.08 g/mol
LogP3.84
Rot. Bonds8

About N-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethoxy)propan-1-amine

N-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethoxy)propan-1-amine (PubChem CID 106306137) has the molecular formula C12H16BrCl2NO and a molecular weight of 341.08 g/mol. Its IUPAC name is N-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethoxy)propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethoxy)propan-1-amine
PubChem CID106306137
Molecular FormulaC12H16BrCl2NO
Molecular Weight341.08 g/mol
Exact Mass338.98
IUPAC NameN-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethoxy)propan-1-amine
SMILESClCCOCCCNCc1ccc(Br)cc1Cl
InChIInChI=1S/C12H16BrCl2NO/c13-11-3-2-10(12(15)8-11)9-16-5-1-6-17-7-4-14/h2-3,8,16H,1,4-7,9H2
InChIKeyVLHAKWXXNNVTRM-UHFFFAOYSA-N
XLogP3.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.08
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-2-chlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 115651725
3-(2-chloroethoxy)-N-[(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 106306235
N-[(5-bromo-2-chlorophenyl)methyl]-3-ethoxypropan-1-amine
CID 115731964
2-[(4-bromo-2-chlorophenyl)methylamino]ethanol
CID 75355507
2-[3-[(2-chloro-4-methylphenyl)methylamino]propoxy]ethanol
CID 106309804
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine
CID 17207665
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine;hydrochloride
CID 17207664
N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115654144
N-[(4-bromo-2-chlorophenyl)methyl]-2,2-dimethoxyethanamine
CID 115651584
3-(2-chloroethoxy)-N-[(2-fluorophenyl)methyl]propan-1-amine
CID 106306177
N-[(4-bromo-2-fluorophenyl)methyl]-3-ethoxypropan-1-amine
CID 43242817
3-(2-chloroethoxy)-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine
CID 106306268

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethoxy)propan-1-amine?
The IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethoxy)propan-1-amine (CID 106306137) is N-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethoxy)propan-1-amine.
What is the SMILES notation for N-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethoxy)propan-1-amine?
The canonical SMILES for N-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethoxy)propan-1-amine is ClCCOCCCNCc1ccc(Br)cc1Cl.
What is the InChIKey of N-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethoxy)propan-1-amine?
The InChIKey is VLHAKWXXNNVTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrCl2NO/c13-11-3-2-10(12(15)8-11)9-16-5-1-6-17-7-4-14/h2-3,8,16H,1,4-7,9H2.
What are the key properties of N-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethoxy)propan-1-amine?
N-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethoxy)propan-1-amine has a molecular weight of 341.08 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethoxy)propan-1-amine is sourced from PubChem (CID 106306137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).