N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride

C22H30Cl3N3 — CID 17159795

IUPACN-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
SMILESCc1c(CNCCCN(C)C)c2ccccc2n1Cc1ccccc1Cl.Cl.Cl
InChIInChI=1S/C22H28ClN3.2ClH/c1-17-20(15-24-13-8-14-25(2)3)19-10-5-7-12-22(19)26(17)16-18-9-4-6-11-21(18)23;;/h4-7,9-12,24H,8,13-16H2,1-3H3;2*1H
InChIKeyOPPVYOLTKXZIPN-UHFFFAOYSA-N
MW442.86 g/mol
LogP5.54
Rot. Bonds8

About N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride

N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride (PubChem CID 17159795) has the molecular formula C22H30Cl3N3 and a molecular weight of 442.86 g/mol. Its IUPAC name is N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
PubChem CID17159795
Molecular FormulaC22H30Cl3N3
Molecular Weight442.86 g/mol
Exact Mass441.15
IUPAC NameN-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
SMILESCc1c(CNCCCN(C)C)c2ccccc2n1Cc1ccccc1Cl.Cl.Cl
InChIInChI=1S/C22H28ClN3.2ClH/c1-17-20(15-24-13-8-14-25(2)3)19-10-5-7-12-22(19)26(17)16-18-9-4-6-11-21(18)23;;/h4-7,9-12,24H,8,13-16H2,1-3H3;2*1H
InChIKeyOPPVYOLTKXZIPN-UHFFFAOYSA-N
XLogP5.54
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.86
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-1-amine
CID 17157200
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17157525
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-methylpropan-1-amine
CID 17157762
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(4-fluorophenyl)ethanamine
CID 17158091
1-(1,3-benzodioxol-5-yl)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]methanamine;hydrochloride
CID 17157830
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride
CID 17210334
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-2-amine;hydrochloride
CID 17157793
N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]pentan-1-amine
CID 17157655
2-[2-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17159682
N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]hexan-1-amine
CID 17157689
(2R)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-2-amine
CID 41449135
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-2-amine
CID 17157794

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride (CID 17159795) is N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride is Cc1c(CNCCCN(C)C)c2ccccc2n1Cc1ccccc1Cl.Cl.Cl.
What is the InChIKey of N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride?
The InChIKey is OPPVYOLTKXZIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3.2ClH/c1-17-20(15-24-13-8-14-25(2)3)19-10-5-7-12-22(19)26(17)16-18-9-4-6-11-21(18)23;;/h4-7,9-12,24H,8,13-16H2,1-3H3;2*1H.
What are the key properties of N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride?
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride has a molecular weight of 442.86 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17159795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).