N-[3-(2-bromo-4,6-dimethylphenoxy)propyl]cyclopentanamine

C16H24BrNO — CID 2199821

IUPACN-[3-(2-bromo-4,6-dimethylphenoxy)propyl]cyclopentanamine
SMILESCc1cc(C)c(OCCCNC2CCCC2)c(Br)c1
InChIInChI=1S/C16H24BrNO/c1-12-10-13(2)16(15(17)11-12)19-9-5-8-18-14-6-3-4-7-14/h10-11,14,18H,3-9H2,1-2H3
InChIKeyUOMUQAJKVVYJKR-UHFFFAOYSA-N
MW326.28 g/mol
LogP4.37
Rot. Bonds6

About N-[3-(2-bromo-4,6-dimethylphenoxy)propyl]cyclopentanamine

N-[3-(2-bromo-4,6-dimethylphenoxy)propyl]cyclopentanamine (PubChem CID 2199821) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is N-[3-(2-bromo-4,6-dimethylphenoxy)propyl]cyclopentanamine.

Molecular Properties

Compound NameN-[3-(2-bromo-4,6-dimethylphenoxy)propyl]cyclopentanamine
PubChem CID2199821
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC NameN-[3-(2-bromo-4,6-dimethylphenoxy)propyl]cyclopentanamine
SMILESCc1cc(C)c(OCCCNC2CCCC2)c(Br)c1
InChIInChI=1S/C16H24BrNO/c1-12-10-13(2)16(15(17)11-12)19-9-5-8-18-14-6-3-4-7-14/h10-11,14,18H,3-9H2,1-2H3
InChIKeyUOMUQAJKVVYJKR-UHFFFAOYSA-N
XLogP4.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 54.37
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-[3-(2-bromo-4,6-dimethylphenoxy)propyl]cyclopentanamine?
The IUPAC name of N-[3-(2-bromo-4,6-dimethylphenoxy)propyl]cyclopentanamine (CID 2199821) is N-[3-(2-bromo-4,6-dimethylphenoxy)propyl]cyclopentanamine.
What is the SMILES notation for N-[3-(2-bromo-4,6-dimethylphenoxy)propyl]cyclopentanamine?
The canonical SMILES for N-[3-(2-bromo-4,6-dimethylphenoxy)propyl]cyclopentanamine is Cc1cc(C)c(OCCCNC2CCCC2)c(Br)c1.
What is the InChIKey of N-[3-(2-bromo-4,6-dimethylphenoxy)propyl]cyclopentanamine?
The InChIKey is UOMUQAJKVVYJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-12-10-13(2)16(15(17)11-12)19-9-5-8-18-14-6-3-4-7-14/h10-11,14,18H,3-9H2,1-2H3.
What are the key properties of N-[3-(2-bromo-4,6-dimethylphenoxy)propyl]cyclopentanamine?
N-[3-(2-bromo-4,6-dimethylphenoxy)propyl]cyclopentanamine has a molecular weight of 326.28 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-bromo-4,6-dimethylphenoxy)propyl]cyclopentanamine is sourced from PubChem (CID 2199821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).