N-benzyl-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine

C32H34FN3 — CID 91137342

IUPACN-benzyl-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(NCc1ccccc1)c1ccccc1
InChIInChI=1S/C32H34FN3/c1-32-20-25(21-34)31(36-29-16-14-28(33)15-17-29)19-27(32)13-12-26(32)18-30(24-10-6-3-7-11-24)35-22-23-8-4-2-5-9-23/h2-11,14-17,19,21,25-26,30,34-35H,12-13,18,20,22H2,1H3/b34-21+,36-31+
InChIKeyQVNYYWDPCZCFLI-PWHDPIKKSA-N
MW479.64 g/mol
LogP7.83
Rot. Bonds8

About N-benzyl-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine

N-benzyl-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine (PubChem CID 91137342) has the molecular formula C32H34FN3 and a molecular weight of 479.64 g/mol. Its IUPAC name is N-benzyl-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine.

Molecular Properties

Compound NameN-benzyl-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine
PubChem CID91137342
Molecular FormulaC32H34FN3
Molecular Weight479.64 g/mol
Exact Mass479.27
IUPAC NameN-benzyl-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(NCc1ccccc1)c1ccccc1
InChIInChI=1S/C32H34FN3/c1-32-20-25(21-34)31(36-29-16-14-28(33)15-17-29)19-27(32)13-12-26(32)18-30(24-10-6-3-7-11-24)35-22-23-8-4-2-5-9-23/h2-11,14-17,19,21,25-26,30,34-35H,12-13,18,20,22H2,1H3/b34-21+,36-31+
InChIKeyQVNYYWDPCZCFLI-PWHDPIKKSA-N
XLogP7.83
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.64
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine?
The IUPAC name of N-benzyl-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine (CID 91137342) is N-benzyl-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine.
What is the SMILES notation for N-benzyl-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine?
The canonical SMILES for N-benzyl-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine is [H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(NCc1ccccc1)c1ccccc1.
What is the InChIKey of N-benzyl-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine?
The InChIKey is QVNYYWDPCZCFLI-PWHDPIKKSA-N. The full InChI is InChI=1S/C32H34FN3/c1-32-20-25(21-34)31(36-29-16-14-28(33)15-17-29)19-27(32)13-12-26(32)18-30(24-10-6-3-7-11-24)35-22-23-8-4-2-5-9-23/h2-11,14-17,19,21,25-26,30,34-35H,12-13,18,20,22H2,1H3/b34-21+,36-31+.
What are the key properties of N-benzyl-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine?
N-benzyl-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine has a molecular weight of 479.64 g/mol, XLogP of 7.83, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-1-phenylethanamine is sourced from PubChem (CID 91137342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).