N-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]-3-methylphenyl]methyl]-3-methylphosphanylpropan-1-amine

C31H40F2NOP — CID 144844810

IUPACN-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]-3-methylphenyl]methyl]-3-methylphosphanylpropan-1-amine
SMILESCPCCCNCc1ccc(OCCCCC(c2ccc(C)c(C)c2)c2ccc(F)cc2F)c(C)c1
InChIInChI=1S/C31H40F2NOP/c1-22-9-11-26(19-23(22)2)28(29-13-12-27(32)20-30(29)33)8-5-6-16-35-31-14-10-25(18-24(31)3)21-34-15-7-17-36-4/h9-14,18-20,28,34,36H,5-8,15-17,21H2,1-4H3
InChIKeyAVPPBOOWCACFAJ-UHFFFAOYSA-N
MW511.64 g/mol
LogP8.06
Rot. Bonds14

About N-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]-3-methylphenyl]methyl]-3-methylphosphanylpropan-1-amine

N-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]-3-methylphenyl]methyl]-3-methylphosphanylpropan-1-amine (PubChem CID 144844810) has the molecular formula C31H40F2NOP and a molecular weight of 511.64 g/mol. Its IUPAC name is N-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]-3-methylphenyl]methyl]-3-methylphosphanylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]-3-methylphenyl]methyl]-3-methylphosphanylpropan-1-amine
PubChem CID144844810
Molecular FormulaC31H40F2NOP
Molecular Weight511.64 g/mol
Exact Mass511.28
IUPAC NameN-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]-3-methylphenyl]methyl]-3-methylphosphanylpropan-1-amine
SMILESCPCCCNCc1ccc(OCCCCC(c2ccc(C)c(C)c2)c2ccc(F)cc2F)c(C)c1
InChIInChI=1S/C31H40F2NOP/c1-22-9-11-26(19-23(22)2)28(29-13-12-27(32)20-30(29)33)8-5-6-16-35-31-14-10-25(18-24(31)3)21-34-15-7-17-36-4/h9-14,18-20,28,34,36H,5-8,15-17,21H2,1-4H3
InChIKeyAVPPBOOWCACFAJ-UHFFFAOYSA-N
XLogP8.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.64
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]-3-methylphenyl]methyl]-3-methylphosphanylpropan-1-amine with MolForge

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Related Compounds

1-[(1R)-4-bromo-1-(3,4-dimethylphenyl)butyl]-2,4-difluorobenzene
CID 125465586
1-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-2-carboxylic acid
CID 118080178
N-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypentan-1-amine
CID 113232261
5-[(4-fluoro-3-methylphenyl)methylamino]-2-methylpentan-1-ol
CID 113340247
3-[[4-[4-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butoxy]phenyl]methylamino]propylphosphonic acid
CID 118077919
4-[4-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butoxy]-3-fluorobenzaldehyde
CID 118085307
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-(1-phenylethoxy)propan-1-amine
CID 78826025
N-[(4-fluoro-3-methylphenyl)methyl]-3-phenylpropan-1-amine
CID 60705049
N-[[4-(2,4-difluorophenoxy)-3-methylphenyl]methyl]propan-2-amine
CID 63552724
N-[(2,4-difluorophenyl)-(4-methoxy-3-methylphenyl)methyl]ethanamine
CID 43493625
3-[[3-(4-chloro-2-methylphenoxy)propylamino]methyl]benzoic acid
CID 122030641
4-(2,4-difluorophenoxy)-2-(methylamino)butan-1-ol
CID 64803462

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]-3-methylphenyl]methyl]-3-methylphosphanylpropan-1-amine?
The IUPAC name of N-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]-3-methylphenyl]methyl]-3-methylphosphanylpropan-1-amine (CID 144844810) is N-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]-3-methylphenyl]methyl]-3-methylphosphanylpropan-1-amine.
What is the SMILES notation for N-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]-3-methylphenyl]methyl]-3-methylphosphanylpropan-1-amine?
The canonical SMILES for N-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]-3-methylphenyl]methyl]-3-methylphosphanylpropan-1-amine is CPCCCNCc1ccc(OCCCCC(c2ccc(C)c(C)c2)c2ccc(F)cc2F)c(C)c1.
What is the InChIKey of N-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]-3-methylphenyl]methyl]-3-methylphosphanylpropan-1-amine?
The InChIKey is AVPPBOOWCACFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F2NOP/c1-22-9-11-26(19-23(22)2)28(29-13-12-27(32)20-30(29)33)8-5-6-16-35-31-14-10-25(18-24(31)3)21-34-15-7-17-36-4/h9-14,18-20,28,34,36H,5-8,15-17,21H2,1-4H3.
What are the key properties of N-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]-3-methylphenyl]methyl]-3-methylphosphanylpropan-1-amine?
N-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]-3-methylphenyl]methyl]-3-methylphosphanylpropan-1-amine has a molecular weight of 511.64 g/mol, XLogP of 8.06, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(2,4-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]-3-methylphenyl]methyl]-3-methylphosphanylpropan-1-amine is sourced from PubChem (CID 144844810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).