N-[3-(3-bromo-2-phenylmethoxyphenyl)-3-phenylpropyl]cyclopentanamine

C27H30BrNO — CID 54551089

IUPACN-[3-(3-bromo-2-phenylmethoxyphenyl)-3-phenylpropyl]cyclopentanamine
SMILESBrc1cccc(C(CCNC2CCCC2)c2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C27H30BrNO/c28-26-17-9-16-25(27(26)30-20-21-10-3-1-4-11-21)24(22-12-5-2-6-13-22)18-19-29-23-14-7-8-15-23/h1-6,9-13,16-17,23-24,29H,7-8,14-15,18-20H2
InChIKeyZJYVULHUJAUTMA-UHFFFAOYSA-N
MW464.45 g/mol
LogP7.08
Rot. Bonds9

About N-[3-(3-bromo-2-phenylmethoxyphenyl)-3-phenylpropyl]cyclopentanamine

N-[3-(3-bromo-2-phenylmethoxyphenyl)-3-phenylpropyl]cyclopentanamine (PubChem CID 54551089) has the molecular formula C27H30BrNO and a molecular weight of 464.45 g/mol. Its IUPAC name is N-[3-(3-bromo-2-phenylmethoxyphenyl)-3-phenylpropyl]cyclopentanamine.

Molecular Properties

Compound NameN-[3-(3-bromo-2-phenylmethoxyphenyl)-3-phenylpropyl]cyclopentanamine
PubChem CID54551089
Molecular FormulaC27H30BrNO
Molecular Weight464.45 g/mol
Exact Mass463.15
IUPAC NameN-[3-(3-bromo-2-phenylmethoxyphenyl)-3-phenylpropyl]cyclopentanamine
SMILESBrc1cccc(C(CCNC2CCCC2)c2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C27H30BrNO/c28-26-17-9-16-25(27(26)30-20-21-10-3-1-4-11-21)24(22-12-5-2-6-13-22)18-19-29-23-14-7-8-15-23/h1-6,9-13,16-17,23-24,29H,7-8,14-15,18-20H2
InChIKeyZJYVULHUJAUTMA-UHFFFAOYSA-N
XLogP7.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.45
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-bromo-2-phenylmethoxyphenyl)-3-phenylpropyl]cyclopentanamine?
The IUPAC name of N-[3-(3-bromo-2-phenylmethoxyphenyl)-3-phenylpropyl]cyclopentanamine (CID 54551089) is N-[3-(3-bromo-2-phenylmethoxyphenyl)-3-phenylpropyl]cyclopentanamine.
What is the SMILES notation for N-[3-(3-bromo-2-phenylmethoxyphenyl)-3-phenylpropyl]cyclopentanamine?
The canonical SMILES for N-[3-(3-bromo-2-phenylmethoxyphenyl)-3-phenylpropyl]cyclopentanamine is Brc1cccc(C(CCNC2CCCC2)c2ccccc2)c1OCc1ccccc1.
What is the InChIKey of N-[3-(3-bromo-2-phenylmethoxyphenyl)-3-phenylpropyl]cyclopentanamine?
The InChIKey is ZJYVULHUJAUTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrNO/c28-26-17-9-16-25(27(26)30-20-21-10-3-1-4-11-21)24(22-12-5-2-6-13-22)18-19-29-23-14-7-8-15-23/h1-6,9-13,16-17,23-24,29H,7-8,14-15,18-20H2.
What are the key properties of N-[3-(3-bromo-2-phenylmethoxyphenyl)-3-phenylpropyl]cyclopentanamine?
N-[3-(3-bromo-2-phenylmethoxyphenyl)-3-phenylpropyl]cyclopentanamine has a molecular weight of 464.45 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-bromo-2-phenylmethoxyphenyl)-3-phenylpropyl]cyclopentanamine is sourced from PubChem (CID 54551089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).