N-[(5-bromo-2-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine

C13H18BrNO2 — CID 2959603

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCOc1ccc(Br)cc1CNCC1CCCO1
InChIInChI=1S/C13H18BrNO2/c1-16-13-5-4-11(14)7-10(13)8-15-9-12-3-2-6-17-12/h4-5,7,12,15H,2-3,6,8-9H2,1H3
InChIKeyJAKNJEMACZOSJY-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.73
Rot. Bonds5

About N-[(5-bromo-2-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine

N-[(5-bromo-2-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 2959603) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
PubChem CID2959603
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCOc1ccc(Br)cc1CNCC1CCCO1
InChIInChI=1S/C13H18BrNO2/c1-16-13-5-4-11(14)7-10(13)8-15-9-12-3-2-6-17-12/h4-5,7,12,15H,2-3,6,8-9H2,1H3
InChIKeyJAKNJEMACZOSJY-UHFFFAOYSA-N
XLogP2.73
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine (CID 2959603) is N-[(5-bromo-2-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine is COc1ccc(Br)cc1CNCC1CCCO1.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is JAKNJEMACZOSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-16-13-5-4-11(14)7-10(13)8-15-9-12-3-2-6-17-12/h4-5,7,12,15H,2-3,6,8-9H2,1H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine?
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 300.20 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 2959603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).