1-[1-(butylamino)-2,3-dihydro-1H-inden-5-yl]-N'-[[4-(3-fluorophenyl)-3,5-dimethylphenyl]methoxy]methanediamine

C29H36FN3O — CID 89139584

IUPAC1-[1-(butylamino)-2,3-dihydro-1H-inden-5-yl]-N'-[[4-(3-fluorophenyl)-3,5-dimethylphenyl]methoxy]methanediamine
SMILESCCCCNC1CCc2cc(C(N)NOCc3cc(C)c(-c4cccc(F)c4)c(C)c3)ccc21
InChIInChI=1S/C29H36FN3O/c1-4-5-13-32-27-12-10-22-16-24(9-11-26(22)27)29(31)33-34-18-21-14-19(2)28(20(3)15-21)23-7-6-8-25(30)17-23/h6-9,11,14-17,27,29,32-33H,4-5,10,12-13,18,31H2,1-3H3
InChIKeyPYMKBDQAAVPPJF-UHFFFAOYSA-N
MW461.63 g/mol
LogP6.17
Rot. Bonds10

About 1-[1-(butylamino)-2,3-dihydro-1H-inden-5-yl]-N'-[[4-(3-fluorophenyl)-3,5-dimethylphenyl]methoxy]methanediamine

1-[1-(butylamino)-2,3-dihydro-1H-inden-5-yl]-N'-[[4-(3-fluorophenyl)-3,5-dimethylphenyl]methoxy]methanediamine (PubChem CID 89139584) has the molecular formula C29H36FN3O and a molecular weight of 461.63 g/mol. Its IUPAC name is 1-[1-(butylamino)-2,3-dihydro-1H-inden-5-yl]-N'-[[4-(3-fluorophenyl)-3,5-dimethylphenyl]methoxy]methanediamine.

Molecular Properties

Compound Name1-[1-(butylamino)-2,3-dihydro-1H-inden-5-yl]-N'-[[4-(3-fluorophenyl)-3,5-dimethylphenyl]methoxy]methanediamine
PubChem CID89139584
Molecular FormulaC29H36FN3O
Molecular Weight461.63 g/mol
Exact Mass461.28
IUPAC Name1-[1-(butylamino)-2,3-dihydro-1H-inden-5-yl]-N'-[[4-(3-fluorophenyl)-3,5-dimethylphenyl]methoxy]methanediamine
SMILESCCCCNC1CCc2cc(C(N)NOCc3cc(C)c(-c4cccc(F)c4)c(C)c3)ccc21
InChIInChI=1S/C29H36FN3O/c1-4-5-13-32-27-12-10-22-16-24(9-11-26(22)27)29(31)33-34-18-21-14-19(2)28(20(3)15-21)23-7-6-8-25(30)17-23/h6-9,11,14-17,27,29,32-33H,4-5,10,12-13,18,31H2,1-3H3
InChIKeyPYMKBDQAAVPPJF-UHFFFAOYSA-N
XLogP6.17
TPSA59.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[1-(butylamino)-2,3-dihydro-1H-inden-5-yl]-N'-[[4-(3-fluorophenyl)-3,5-dimethylphenyl]methoxy]methanediamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(butylamino)-2,3-dihydro-1H-inden-5-yl]-N'-[[4-(3-fluorophenyl)-3,5-dimethylphenyl]methoxy]methanediamine?
The IUPAC name of 1-[1-(butylamino)-2,3-dihydro-1H-inden-5-yl]-N'-[[4-(3-fluorophenyl)-3,5-dimethylphenyl]methoxy]methanediamine (CID 89139584) is 1-[1-(butylamino)-2,3-dihydro-1H-inden-5-yl]-N'-[[4-(3-fluorophenyl)-3,5-dimethylphenyl]methoxy]methanediamine.
What is the SMILES notation for 1-[1-(butylamino)-2,3-dihydro-1H-inden-5-yl]-N'-[[4-(3-fluorophenyl)-3,5-dimethylphenyl]methoxy]methanediamine?
The canonical SMILES for 1-[1-(butylamino)-2,3-dihydro-1H-inden-5-yl]-N'-[[4-(3-fluorophenyl)-3,5-dimethylphenyl]methoxy]methanediamine is CCCCNC1CCc2cc(C(N)NOCc3cc(C)c(-c4cccc(F)c4)c(C)c3)ccc21.
What is the InChIKey of 1-[1-(butylamino)-2,3-dihydro-1H-inden-5-yl]-N'-[[4-(3-fluorophenyl)-3,5-dimethylphenyl]methoxy]methanediamine?
The InChIKey is PYMKBDQAAVPPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O/c1-4-5-13-32-27-12-10-22-16-24(9-11-26(22)27)29(31)33-34-18-21-14-19(2)28(20(3)15-21)23-7-6-8-25(30)17-23/h6-9,11,14-17,27,29,32-33H,4-5,10,12-13,18,31H2,1-3H3.
What are the key properties of 1-[1-(butylamino)-2,3-dihydro-1H-inden-5-yl]-N'-[[4-(3-fluorophenyl)-3,5-dimethylphenyl]methoxy]methanediamine?
1-[1-(butylamino)-2,3-dihydro-1H-inden-5-yl]-N'-[[4-(3-fluorophenyl)-3,5-dimethylphenyl]methoxy]methanediamine has a molecular weight of 461.63 g/mol, XLogP of 6.17, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(butylamino)-2,3-dihydro-1H-inden-5-yl]-N'-[[4-(3-fluorophenyl)-3,5-dimethylphenyl]methoxy]methanediamine is sourced from PubChem (CID 89139584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).