N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-ethoxypropan-1-amine;hydrochloride

C22H28Cl2N2O — CID 17157525

IUPACN-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-ethoxypropan-1-amine;hydrochloride
SMILESCCOCCCNCc1c(C)n(Cc2ccccc2Cl)c2ccccc12.Cl
InChIInChI=1S/C22H27ClN2O.ClH/c1-3-26-14-8-13-24-15-20-17(2)25(22-12-7-5-10-19(20)22)16-18-9-4-6-11-21(18)23;/h4-7,9-12,24H,3,8,13-16H2,1-2H3;1H
InChIKeyUETVBZOZNBGXGH-UHFFFAOYSA-N
MW407.39 g/mol
LogP5.59
Rot. Bonds9

About N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-ethoxypropan-1-amine;hydrochloride

N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-ethoxypropan-1-amine;hydrochloride (PubChem CID 17157525) has the molecular formula C22H28Cl2N2O and a molecular weight of 407.39 g/mol. Its IUPAC name is N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-ethoxypropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-ethoxypropan-1-amine;hydrochloride
PubChem CID17157525
Molecular FormulaC22H28Cl2N2O
Molecular Weight407.39 g/mol
Exact Mass406.16
IUPAC NameN-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-ethoxypropan-1-amine;hydrochloride
SMILESCCOCCCNCc1c(C)n(Cc2ccccc2Cl)c2ccccc12.Cl
InChIInChI=1S/C22H27ClN2O.ClH/c1-3-26-14-8-13-24-15-20-17(2)25(22-12-7-5-10-19(20)22)16-18-9-4-6-11-21(18)23;/h4-7,9-12,24H,3,8,13-16H2,1-2H3;1H
InChIKeyUETVBZOZNBGXGH-UHFFFAOYSA-N
XLogP5.59
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.39
LogP ≤ 55.59
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]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17159795
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]butan-2-amine;hydrochloride
CID 17157793
N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]pentan-1-amine
CID 17157655
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(4-fluorophenyl)ethanamine
CID 17158091
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
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]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 17157939

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-ethoxypropan-1-amine;hydrochloride?
The IUPAC name of N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-ethoxypropan-1-amine;hydrochloride (CID 17157525) is N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-ethoxypropan-1-amine;hydrochloride.
What is the SMILES notation for N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-ethoxypropan-1-amine;hydrochloride?
The canonical SMILES for N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-ethoxypropan-1-amine;hydrochloride is CCOCCCNCc1c(C)n(Cc2ccccc2Cl)c2ccccc12.Cl.
What is the InChIKey of N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-ethoxypropan-1-amine;hydrochloride?
The InChIKey is UETVBZOZNBGXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O.ClH/c1-3-26-14-8-13-24-15-20-17(2)25(22-12-7-5-10-19(20)22)16-18-9-4-6-11-21(18)23;/h4-7,9-12,24H,3,8,13-16H2,1-2H3;1H.
What are the key properties of N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-ethoxypropan-1-amine;hydrochloride?
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-ethoxypropan-1-amine;hydrochloride has a molecular weight of 407.39 g/mol, XLogP of 5.59, 9 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]-3-ethoxypropan-1-amine;hydrochloride is sourced from PubChem (CID 17157525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).