N-[(2-bromo-3-fluorophenyl)methyl]-N-[2-(2-chloroethoxy)ethyl]propan-2-amine

C14H20BrClFNO — CID 114276303

IUPACN-[(2-bromo-3-fluorophenyl)methyl]-N-[2-(2-chloroethoxy)ethyl]propan-2-amine
SMILESCC(C)N(CCOCCCl)Cc1cccc(F)c1Br
InChIInChI=1S/C14H20BrClFNO/c1-11(2)18(7-9-19-8-6-16)10-12-4-3-5-13(17)14(12)15/h3-5,11H,6-10H2,1-2H3
InChIKeyRUJGSODELJEILX-UHFFFAOYSA-N
MW352.68 g/mol
LogP4.05
Rot. Bonds8

About N-[(2-bromo-3-fluorophenyl)methyl]-N-[2-(2-chloroethoxy)ethyl]propan-2-amine

N-[(2-bromo-3-fluorophenyl)methyl]-N-[2-(2-chloroethoxy)ethyl]propan-2-amine (PubChem CID 114276303) has the molecular formula C14H20BrClFNO and a molecular weight of 352.68 g/mol. Its IUPAC name is N-[(2-bromo-3-fluorophenyl)methyl]-N-[2-(2-chloroethoxy)ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[(2-bromo-3-fluorophenyl)methyl]-N-[2-(2-chloroethoxy)ethyl]propan-2-amine
PubChem CID114276303
Molecular FormulaC14H20BrClFNO
Molecular Weight352.68 g/mol
Exact Mass351.04
IUPAC NameN-[(2-bromo-3-fluorophenyl)methyl]-N-[2-(2-chloroethoxy)ethyl]propan-2-amine
SMILESCC(C)N(CCOCCCl)Cc1cccc(F)c1Br
InChIInChI=1S/C14H20BrClFNO/c1-11(2)18(7-9-19-8-6-16)10-12-4-3-5-13(17)14(12)15/h3-5,11H,6-10H2,1-2H3
InChIKeyRUJGSODELJEILX-UHFFFAOYSA-N
XLogP4.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.68
LogP ≤ 54.05
H-Bond Donors ≤ 50
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-[(2-bromo-3-fluorophenyl)methyl]-2-(2-chloroethoxy)-N-ethylethanamine
CID 114263767
1-bromo-N-[(2-bromo-3-fluorophenyl)methyl]-N-methylpropan-2-amine
CID 104554874
3-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 102859696
N-[(2-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)propan-2-amine
CID 63387791
N-[(2-bromo-3-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine
CID 131067793
N-[2-(2-aminoethoxy)ethyl]-N-benzylpropan-2-amine
CID 79479672
N'-[(2-bromo-3-fluorophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 115319274
2-chloro-6-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenol
CID 112616395
3-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 63389222
2-bromo-1-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-3-fluorobenzene
CID 112613624
3-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 80678902
4-[(2-chloro-3-fluorophenyl)methyl-propan-2-ylamino]butanoic acid
CID 112652712

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-fluorophenyl)methyl]-N-[2-(2-chloroethoxy)ethyl]propan-2-amine?
The IUPAC name of N-[(2-bromo-3-fluorophenyl)methyl]-N-[2-(2-chloroethoxy)ethyl]propan-2-amine (CID 114276303) is N-[(2-bromo-3-fluorophenyl)methyl]-N-[2-(2-chloroethoxy)ethyl]propan-2-amine.
What is the SMILES notation for N-[(2-bromo-3-fluorophenyl)methyl]-N-[2-(2-chloroethoxy)ethyl]propan-2-amine?
The canonical SMILES for N-[(2-bromo-3-fluorophenyl)methyl]-N-[2-(2-chloroethoxy)ethyl]propan-2-amine is CC(C)N(CCOCCCl)Cc1cccc(F)c1Br.
What is the InChIKey of N-[(2-bromo-3-fluorophenyl)methyl]-N-[2-(2-chloroethoxy)ethyl]propan-2-amine?
The InChIKey is RUJGSODELJEILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClFNO/c1-11(2)18(7-9-19-8-6-16)10-12-4-3-5-13(17)14(12)15/h3-5,11H,6-10H2,1-2H3.
What are the key properties of N-[(2-bromo-3-fluorophenyl)methyl]-N-[2-(2-chloroethoxy)ethyl]propan-2-amine?
N-[(2-bromo-3-fluorophenyl)methyl]-N-[2-(2-chloroethoxy)ethyl]propan-2-amine has a molecular weight of 352.68 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-fluorophenyl)methyl]-N-[2-(2-chloroethoxy)ethyl]propan-2-amine is sourced from PubChem (CID 114276303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).