N-[3-(2-bromo-4-methylphenoxy)propyl]-3-methoxypropan-1-amine

C14H22BrNO2 — CID 2296990

IUPACN-[3-(2-bromo-4-methylphenoxy)propyl]-3-methoxypropan-1-amine
SMILESCOCCCNCCCOc1ccc(C)cc1Br
InChIInChI=1S/C14H22BrNO2/c1-12-5-6-14(13(15)11-12)18-10-4-8-16-7-3-9-17-2/h5-6,11,16H,3-4,7-10H2,1-2H3
InChIKeySTWOTKSCFBVDML-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.15
Rot. Bonds9

About N-[3-(2-bromo-4-methylphenoxy)propyl]-3-methoxypropan-1-amine

N-[3-(2-bromo-4-methylphenoxy)propyl]-3-methoxypropan-1-amine (PubChem CID 2296990) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is N-[3-(2-bromo-4-methylphenoxy)propyl]-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-[3-(2-bromo-4-methylphenoxy)propyl]-3-methoxypropan-1-amine
PubChem CID2296990
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC NameN-[3-(2-bromo-4-methylphenoxy)propyl]-3-methoxypropan-1-amine
SMILESCOCCCNCCCOc1ccc(C)cc1Br
InChIInChI=1S/C14H22BrNO2/c1-12-5-6-14(13(15)11-12)18-10-4-8-16-7-3-9-17-2/h5-6,11,16H,3-4,7-10H2,1-2H3
InChIKeySTWOTKSCFBVDML-UHFFFAOYSA-N
XLogP3.15
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methylphenoxy)propyl]-3-methoxypropan-1-amine?
The IUPAC name of N-[3-(2-bromo-4-methylphenoxy)propyl]-3-methoxypropan-1-amine (CID 2296990) is N-[3-(2-bromo-4-methylphenoxy)propyl]-3-methoxypropan-1-amine.
What is the SMILES notation for N-[3-(2-bromo-4-methylphenoxy)propyl]-3-methoxypropan-1-amine?
The canonical SMILES for N-[3-(2-bromo-4-methylphenoxy)propyl]-3-methoxypropan-1-amine is COCCCNCCCOc1ccc(C)cc1Br.
What is the InChIKey of N-[3-(2-bromo-4-methylphenoxy)propyl]-3-methoxypropan-1-amine?
The InChIKey is STWOTKSCFBVDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-12-5-6-14(13(15)11-12)18-10-4-8-16-7-3-9-17-2/h5-6,11,16H,3-4,7-10H2,1-2H3.
What are the key properties of N-[3-(2-bromo-4-methylphenoxy)propyl]-3-methoxypropan-1-amine?
N-[3-(2-bromo-4-methylphenoxy)propyl]-3-methoxypropan-1-amine has a molecular weight of 316.24 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-bromo-4-methylphenoxy)propyl]-3-methoxypropan-1-amine is sourced from PubChem (CID 2296990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).