N',N'-dibutyl-N-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl]propane-1,3-diamine

C27H38ClN3 — CID 124823651

IUPACN',N'-dibutyl-N-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl]propane-1,3-diamine
SMILESCCCCN(CCCC)CCCNCc1cn(Cc2cccc(Cl)c2)c2ccccc12
InChIInChI=1S/C27H38ClN3/c1-3-5-16-30(17-6-4-2)18-10-15-29-20-24-22-31(27-14-8-7-13-26(24)27)21-23-11-9-12-25(28)19-23/h7-9,11-14,19,22,29H,3-6,10,15-18,20-21H2,1-2H3
InChIKeyGPXIOWOXOYIAMV-UHFFFAOYSA-N
MW440.08 g/mol
LogP6.72
Rot. Bonds14

About N',N'-dibutyl-N-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl]propane-1,3-diamine

N',N'-dibutyl-N-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl]propane-1,3-diamine (PubChem CID 124823651) has the molecular formula C27H38ClN3 and a molecular weight of 440.08 g/mol. Its IUPAC name is N',N'-dibutyl-N-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dibutyl-N-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl]propane-1,3-diamine
PubChem CID124823651
Molecular FormulaC27H38ClN3
Molecular Weight440.08 g/mol
Exact Mass439.28
IUPAC NameN',N'-dibutyl-N-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl]propane-1,3-diamine
SMILESCCCCN(CCCC)CCCNCc1cn(Cc2cccc(Cl)c2)c2ccccc12
InChIInChI=1S/C27H38ClN3/c1-3-5-16-30(17-6-4-2)18-10-15-29-20-24-22-31(27-14-8-7-13-26(24)27)21-23-11-9-12-25(28)19-23/h7-9,11-14,19,22,29H,3-6,10,15-18,20-21H2,1-2H3
InChIKeyGPXIOWOXOYIAMV-UHFFFAOYSA-N
XLogP6.72
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.08
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N',N'-dibutyl-N-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl]propane-1,3-diamine with MolForge

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Related Compounds

N-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 124805206
N-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 124825576
N-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methyl]hexan-1-amine
CID 124826287
2-[2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylamino]ethoxy]ethanol
CID 124786059
N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methyl]heptan-1-amine;hydrochloride
CID 17157722
N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215302
N',N'-diethyl-N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]ethane-1,2-diamine
CID 124794918
3-[(1-benzylindol-3-yl)methylamino]propan-1-ol
CID 119027419
2-[3-[(1-benzylindol-3-yl)methylamino]propylamino]ethanol
CID 124786070
3-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylamino]propan-1-ol
CID 124815391
N-[[1-[3-(dimethylamino)propyl]indol-3-yl]methyl]dodecan-1-amine
CID 71546960
N-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl]cycloheptanamine
CID 124895563

Frequently Asked Questions

What is the IUPAC name of N',N'-dibutyl-N-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl]propane-1,3-diamine?
The IUPAC name of N',N'-dibutyl-N-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl]propane-1,3-diamine (CID 124823651) is N',N'-dibutyl-N-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dibutyl-N-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl]propane-1,3-diamine?
The canonical SMILES for N',N'-dibutyl-N-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl]propane-1,3-diamine is CCCCN(CCCC)CCCNCc1cn(Cc2cccc(Cl)c2)c2ccccc12.
What is the InChIKey of N',N'-dibutyl-N-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl]propane-1,3-diamine?
The InChIKey is GPXIOWOXOYIAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClN3/c1-3-5-16-30(17-6-4-2)18-10-15-29-20-24-22-31(27-14-8-7-13-26(24)27)21-23-11-9-12-25(28)19-23/h7-9,11-14,19,22,29H,3-6,10,15-18,20-21H2,1-2H3.
What are the key properties of N',N'-dibutyl-N-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl]propane-1,3-diamine?
N',N'-dibutyl-N-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl]propane-1,3-diamine has a molecular weight of 440.08 g/mol, XLogP of 6.72, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dibutyl-N-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl]propane-1,3-diamine is sourced from PubChem (CID 124823651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).