N-[(5-bromo-2-phenylmethoxyphenyl)methyl]propan-2-amine

C17H20BrNO — CID 2984051

IUPACN-[(5-bromo-2-phenylmethoxyphenyl)methyl]propan-2-amine
SMILESCC(C)NCc1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C17H20BrNO/c1-13(2)19-11-15-10-16(18)8-9-17(15)20-12-14-6-4-3-5-7-14/h3-10,13,19H,11-12H2,1-2H3
InChIKeyIIIVMSZGSFSEHF-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.53
Rot. Bonds6

About N-[(5-bromo-2-phenylmethoxyphenyl)methyl]propan-2-amine

N-[(5-bromo-2-phenylmethoxyphenyl)methyl]propan-2-amine (PubChem CID 2984051) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is N-[(5-bromo-2-phenylmethoxyphenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-phenylmethoxyphenyl)methyl]propan-2-amine
PubChem CID2984051
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC NameN-[(5-bromo-2-phenylmethoxyphenyl)methyl]propan-2-amine
SMILESCC(C)NCc1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C17H20BrNO/c1-13(2)19-11-15-10-16(18)8-9-17(15)20-12-14-6-4-3-5-7-14/h3-10,13,19H,11-12H2,1-2H3
InChIKeyIIIVMSZGSFSEHF-UHFFFAOYSA-N
XLogP4.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]propan-2-amine?
The IUPAC name of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]propan-2-amine (CID 2984051) is N-[(5-bromo-2-phenylmethoxyphenyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(5-bromo-2-phenylmethoxyphenyl)methyl]propan-2-amine?
The canonical SMILES for N-[(5-bromo-2-phenylmethoxyphenyl)methyl]propan-2-amine is CC(C)NCc1cc(Br)ccc1OCc1ccccc1.
What is the InChIKey of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]propan-2-amine?
The InChIKey is IIIVMSZGSFSEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-13(2)19-11-15-10-16(18)8-9-17(15)20-12-14-6-4-3-5-7-14/h3-10,13,19H,11-12H2,1-2H3.
What are the key properties of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]propan-2-amine?
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]propan-2-amine has a molecular weight of 334.26 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-phenylmethoxyphenyl)methyl]propan-2-amine is sourced from PubChem (CID 2984051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).