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

C19H22BrNO2 — CID 2964123

IUPACN-[(5-bromo-2-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
SMILESBrc1ccc(OCc2ccccc2)c(CNCC2CCCO2)c1
InChIInChI=1S/C19H22BrNO2/c20-17-8-9-19(23-14-15-5-2-1-3-6-15)16(11-17)12-21-13-18-7-4-10-22-18/h1-3,5-6,8-9,11,18,21H,4,7,10,12-14H2
InChIKeyPREAXUKGCQUJBJ-UHFFFAOYSA-N
MW376.29 g/mol
LogP4.30
Rot. Bonds7

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

N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 2964123) has the molecular formula C19H22BrNO2 and a molecular weight of 376.29 g/mol. Its IUPAC name is N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
PubChem CID2964123
Molecular FormulaC19H22BrNO2
Molecular Weight376.29 g/mol
Exact Mass375.08
IUPAC NameN-[(5-bromo-2-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
SMILESBrc1ccc(OCc2ccccc2)c(CNCC2CCCO2)c1
InChIInChI=1S/C19H22BrNO2/c20-17-8-9-19(23-14-15-5-2-1-3-6-15)16(11-17)12-21-13-18-7-4-10-22-18/h1-3,5-6,8-9,11,18,21H,4,7,10,12-14H2
InChIKeyPREAXUKGCQUJBJ-UHFFFAOYSA-N
XLogP4.30
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 54.30
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-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine (CID 2964123) is N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine is Brc1ccc(OCc2ccccc2)c(CNCC2CCCO2)c1.
What is the InChIKey of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is PREAXUKGCQUJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO2/c20-17-8-9-19(23-14-15-5-2-1-3-6-15)16(11-17)12-21-13-18-7-4-10-22-18/h1-3,5-6,8-9,11,18,21H,4,7,10,12-14H2.
What are the key properties of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine?
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 376.29 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 2964123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).