N-[(1S)-1-(4-bromophenyl)ethyl]-2-propyloxan-4-amine

C16H24BrNO — CID 81353815

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-2-propyloxan-4-amine
SMILESCCCC1CC(N[C@@H](C)c2ccc(Br)cc2)CCO1
InChIInChI=1S/C16H24BrNO/c1-3-4-16-11-15(9-10-19-16)18-12(2)13-5-7-14(17)8-6-13/h5-8,12,15-16,18H,3-4,9-11H2,1-2H3/t12-,15?,16?/m0/s1
InChIKeyVVQYADFUUZOMCY-JQRITLKVSA-N
MW326.28 g/mol
LogP4.45
Rot. Bonds5

About N-[(1S)-1-(4-bromophenyl)ethyl]-2-propyloxan-4-amine

N-[(1S)-1-(4-bromophenyl)ethyl]-2-propyloxan-4-amine (PubChem CID 81353815) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-2-propyloxan-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-propyloxan-4-amine
PubChem CID81353815
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-propyloxan-4-amine
SMILESCCCC1CC(N[C@@H](C)c2ccc(Br)cc2)CCO1
InChIInChI=1S/C16H24BrNO/c1-3-4-16-11-15(9-10-19-16)18-12(2)13-5-7-14(17)8-6-13/h5-8,12,15-16,18H,3-4,9-11H2,1-2H3/t12-,15?,16?/m0/s1
InChIKeyVVQYADFUUZOMCY-JQRITLKVSA-N
XLogP4.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-propyloxan-4-amine?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-propyloxan-4-amine (CID 81353815) is N-[(1S)-1-(4-bromophenyl)ethyl]-2-propyloxan-4-amine.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-2-propyloxan-4-amine?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-2-propyloxan-4-amine is CCCC1CC(N[C@@H](C)c2ccc(Br)cc2)CCO1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-2-propyloxan-4-amine?
The InChIKey is VVQYADFUUZOMCY-JQRITLKVSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-3-4-16-11-15(9-10-19-16)18-12(2)13-5-7-14(17)8-6-13/h5-8,12,15-16,18H,3-4,9-11H2,1-2H3/t12-,15?,16?/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-2-propyloxan-4-amine?
N-[(1S)-1-(4-bromophenyl)ethyl]-2-propyloxan-4-amine has a molecular weight of 326.28 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)ethyl]-2-propyloxan-4-amine is sourced from PubChem (CID 81353815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).