N-benzyl-3-(2-bromo-6-chloro-4-methylphenoxy)propan-1-amine

C17H19BrClNO — CID 2181167

IUPACN-benzyl-3-(2-bromo-6-chloro-4-methylphenoxy)propan-1-amine
SMILESCc1cc(Cl)c(OCCCNCc2ccccc2)c(Br)c1
InChIInChI=1S/C17H19BrClNO/c1-13-10-15(18)17(16(19)11-13)21-9-5-8-20-12-14-6-3-2-4-7-14/h2-4,6-7,10-11,20H,5,8-9,12H2,1H3
InChIKeyXETJGRBNXWEFOH-UHFFFAOYSA-N
MW368.70 g/mol
LogP4.97
Rot. Bonds7

About N-benzyl-3-(2-bromo-6-chloro-4-methylphenoxy)propan-1-amine

N-benzyl-3-(2-bromo-6-chloro-4-methylphenoxy)propan-1-amine (PubChem CID 2181167) has the molecular formula C17H19BrClNO and a molecular weight of 368.70 g/mol. Its IUPAC name is N-benzyl-3-(2-bromo-6-chloro-4-methylphenoxy)propan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-(2-bromo-6-chloro-4-methylphenoxy)propan-1-amine
PubChem CID2181167
Molecular FormulaC17H19BrClNO
Molecular Weight368.70 g/mol
Exact Mass367.03
IUPAC NameN-benzyl-3-(2-bromo-6-chloro-4-methylphenoxy)propan-1-amine
SMILESCc1cc(Cl)c(OCCCNCc2ccccc2)c(Br)c1
InChIInChI=1S/C17H19BrClNO/c1-13-10-15(18)17(16(19)11-13)21-9-5-8-20-12-14-6-3-2-4-7-14/h2-4,6-7,10-11,20H,5,8-9,12H2,1H3
InChIKeyXETJGRBNXWEFOH-UHFFFAOYSA-N
XLogP4.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.70
LogP ≤ 54.97
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-6-chloro-4-methylphenoxy)propan-1-amine?
The IUPAC name of N-benzyl-3-(2-bromo-6-chloro-4-methylphenoxy)propan-1-amine (CID 2181167) is N-benzyl-3-(2-bromo-6-chloro-4-methylphenoxy)propan-1-amine.
What is the SMILES notation for N-benzyl-3-(2-bromo-6-chloro-4-methylphenoxy)propan-1-amine?
The canonical SMILES for N-benzyl-3-(2-bromo-6-chloro-4-methylphenoxy)propan-1-amine is Cc1cc(Cl)c(OCCCNCc2ccccc2)c(Br)c1.
What is the InChIKey of N-benzyl-3-(2-bromo-6-chloro-4-methylphenoxy)propan-1-amine?
The InChIKey is XETJGRBNXWEFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClNO/c1-13-10-15(18)17(16(19)11-13)21-9-5-8-20-12-14-6-3-2-4-7-14/h2-4,6-7,10-11,20H,5,8-9,12H2,1H3.
What are the key properties of N-benzyl-3-(2-bromo-6-chloro-4-methylphenoxy)propan-1-amine?
N-benzyl-3-(2-bromo-6-chloro-4-methylphenoxy)propan-1-amine has a molecular weight of 368.70 g/mol, XLogP of 4.97, 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-6-chloro-4-methylphenoxy)propan-1-amine is sourced from PubChem (CID 2181167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).