N-[[5-[4-(3-phenylpropyl)phenyl]quinolin-8-yl]methyl]-3-phosphanylpropan-1-amine

C28H31N2P — CID 118352994

IUPACN-[[5-[4-(3-phenylpropyl)phenyl]quinolin-8-yl]methyl]-3-phosphanylpropan-1-amine
SMILESPCCCNCc1ccc(-c2ccc(CCCc3ccccc3)cc2)c2cccnc12
InChIInChI=1S/C28H31N2P/c31-20-6-18-29-21-25-16-17-26(27-11-5-19-30-28(25)27)24-14-12-23(13-15-24)10-4-9-22-7-2-1-3-8-22/h1-3,5,7-8,11-17,19,29H,4,6,9-10,18,20-21,31H2
InChIKeyJKNPXKJNWWVRBQ-UHFFFAOYSA-N
MW426.54 g/mol
LogP6.43
Rot. Bonds10

About N-[[5-[4-(3-phenylpropyl)phenyl]quinolin-8-yl]methyl]-3-phosphanylpropan-1-amine

N-[[5-[4-(3-phenylpropyl)phenyl]quinolin-8-yl]methyl]-3-phosphanylpropan-1-amine (PubChem CID 118352994) has the molecular formula C28H31N2P and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[[5-[4-(3-phenylpropyl)phenyl]quinolin-8-yl]methyl]-3-phosphanylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-[4-(3-phenylpropyl)phenyl]quinolin-8-yl]methyl]-3-phosphanylpropan-1-amine
PubChem CID118352994
Molecular FormulaC28H31N2P
Molecular Weight426.54 g/mol
Exact Mass426.22
IUPAC NameN-[[5-[4-(3-phenylpropyl)phenyl]quinolin-8-yl]methyl]-3-phosphanylpropan-1-amine
SMILESPCCCNCc1ccc(-c2ccc(CCCc3ccccc3)cc2)c2cccnc12
InChIInChI=1S/C28H31N2P/c31-20-6-18-29-21-25-16-17-26(27-11-5-19-30-28(25)27)24-14-12-23(13-15-24)10-4-9-22-7-2-1-3-8-22/h1-3,5,7-8,11-17,19,29H,4,6,9-10,18,20-21,31H2
InChIKeyJKNPXKJNWWVRBQ-UHFFFAOYSA-N
XLogP6.43
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(3-phenylpropyl)phenyl]quinolin-8-yl]methyl]-3-phosphanylpropan-1-amine?
The IUPAC name of N-[[5-[4-(3-phenylpropyl)phenyl]quinolin-8-yl]methyl]-3-phosphanylpropan-1-amine (CID 118352994) is N-[[5-[4-(3-phenylpropyl)phenyl]quinolin-8-yl]methyl]-3-phosphanylpropan-1-amine.
What is the SMILES notation for N-[[5-[4-(3-phenylpropyl)phenyl]quinolin-8-yl]methyl]-3-phosphanylpropan-1-amine?
The canonical SMILES for N-[[5-[4-(3-phenylpropyl)phenyl]quinolin-8-yl]methyl]-3-phosphanylpropan-1-amine is PCCCNCc1ccc(-c2ccc(CCCc3ccccc3)cc2)c2cccnc12.
What is the InChIKey of N-[[5-[4-(3-phenylpropyl)phenyl]quinolin-8-yl]methyl]-3-phosphanylpropan-1-amine?
The InChIKey is JKNPXKJNWWVRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N2P/c31-20-6-18-29-21-25-16-17-26(27-11-5-19-30-28(25)27)24-14-12-23(13-15-24)10-4-9-22-7-2-1-3-8-22/h1-3,5,7-8,11-17,19,29H,4,6,9-10,18,20-21,31H2.
What are the key properties of N-[[5-[4-(3-phenylpropyl)phenyl]quinolin-8-yl]methyl]-3-phosphanylpropan-1-amine?
N-[[5-[4-(3-phenylpropyl)phenyl]quinolin-8-yl]methyl]-3-phosphanylpropan-1-amine has a molecular weight of 426.54 g/mol, XLogP of 6.43, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(3-phenylpropyl)phenyl]quinolin-8-yl]methyl]-3-phosphanylpropan-1-amine is sourced from PubChem (CID 118352994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).