N-benzyl-3-(2-bromo-4,6-dimethylphenoxy)propan-1-amine

C18H22BrNO — CID 2181974

IUPACN-benzyl-3-(2-bromo-4,6-dimethylphenoxy)propan-1-amine
SMILESCc1cc(C)c(OCCCNCc2ccccc2)c(Br)c1
InChIInChI=1S/C18H22BrNO/c1-14-11-15(2)18(17(19)12-14)21-10-6-9-20-13-16-7-4-3-5-8-16/h3-5,7-8,11-12,20H,6,9-10,13H2,1-2H3
InChIKeyOWZSNURTXDWXRN-UHFFFAOYSA-N
MW348.28 g/mol
LogP4.62
Rot. Bonds7

About N-benzyl-3-(2-bromo-4,6-dimethylphenoxy)propan-1-amine

N-benzyl-3-(2-bromo-4,6-dimethylphenoxy)propan-1-amine (PubChem CID 2181974) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is N-benzyl-3-(2-bromo-4,6-dimethylphenoxy)propan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-(2-bromo-4,6-dimethylphenoxy)propan-1-amine
PubChem CID2181974
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC NameN-benzyl-3-(2-bromo-4,6-dimethylphenoxy)propan-1-amine
SMILESCc1cc(C)c(OCCCNCc2ccccc2)c(Br)c1
InChIInChI=1S/C18H22BrNO/c1-14-11-15(2)18(17(19)12-14)21-10-6-9-20-13-16-7-4-3-5-8-16/h3-5,7-8,11-12,20H,6,9-10,13H2,1-2H3
InChIKeyOWZSNURTXDWXRN-UHFFFAOYSA-N
XLogP4.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(2-bromo-4,6-dimethylphenoxy)propan-1-amine?
The IUPAC name of N-benzyl-3-(2-bromo-4,6-dimethylphenoxy)propan-1-amine (CID 2181974) is N-benzyl-3-(2-bromo-4,6-dimethylphenoxy)propan-1-amine.
What is the SMILES notation for N-benzyl-3-(2-bromo-4,6-dimethylphenoxy)propan-1-amine?
The canonical SMILES for N-benzyl-3-(2-bromo-4,6-dimethylphenoxy)propan-1-amine is Cc1cc(C)c(OCCCNCc2ccccc2)c(Br)c1.
What is the InChIKey of N-benzyl-3-(2-bromo-4,6-dimethylphenoxy)propan-1-amine?
The InChIKey is OWZSNURTXDWXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-14-11-15(2)18(17(19)12-14)21-10-6-9-20-13-16-7-4-3-5-8-16/h3-5,7-8,11-12,20H,6,9-10,13H2,1-2H3.
What are the key properties of N-benzyl-3-(2-bromo-4,6-dimethylphenoxy)propan-1-amine?
N-benzyl-3-(2-bromo-4,6-dimethylphenoxy)propan-1-amine has a molecular weight of 348.28 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(2-bromo-4,6-dimethylphenoxy)propan-1-amine is sourced from PubChem (CID 2181974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).