N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-ethylethanamine

C17H19BrClN — CID 171934636

IUPACN-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1ccc(-c2cccc(Br)c2Cl)cc1
InChIInChI=1S/C17H19BrClN/c1-3-20(4-2)12-13-8-10-14(11-9-13)15-6-5-7-16(18)17(15)19/h5-11H,3-4,12H2,1-2H3
InChIKeyGBIUCXFTIXTDNX-UHFFFAOYSA-N
MW352.70 g/mol
LogP5.61
Rot. Bonds5

About N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-ethylethanamine

N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-ethylethanamine (PubChem CID 171934636) has the molecular formula C17H19BrClN and a molecular weight of 352.70 g/mol. Its IUPAC name is N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-ethylethanamine
PubChem CID171934636
Molecular FormulaC17H19BrClN
Molecular Weight352.70 g/mol
Exact Mass351.04
IUPAC NameN-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1ccc(-c2cccc(Br)c2Cl)cc1
InChIInChI=1S/C17H19BrClN/c1-3-20(4-2)12-13-8-10-14(11-9-13)15-6-5-7-16(18)17(15)19/h5-11H,3-4,12H2,1-2H3
InChIKeyGBIUCXFTIXTDNX-UHFFFAOYSA-N
XLogP5.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.70
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-ethylethanamine?
The IUPAC name of N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-ethylethanamine (CID 171934636) is N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-ethylethanamine.
What is the SMILES notation for N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-ethylethanamine?
The canonical SMILES for N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-ethylethanamine is CCN(CC)Cc1ccc(-c2cccc(Br)c2Cl)cc1.
What is the InChIKey of N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-ethylethanamine?
The InChIKey is GBIUCXFTIXTDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClN/c1-3-20(4-2)12-13-8-10-14(11-9-13)15-6-5-7-16(18)17(15)19/h5-11H,3-4,12H2,1-2H3.
What are the key properties of N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-ethylethanamine?
N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-ethylethanamine has a molecular weight of 352.70 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-ethylethanamine is sourced from PubChem (CID 171934636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).