N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-1-amine

C21H25ClN2 — CID 17157200

IUPACN-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-1-amine
SMILESCCCCNCc1c(C)n(Cc2ccccc2Cl)c2ccccc12
InChIInChI=1S/C21H25ClN2/c1-3-4-13-23-14-19-16(2)24(21-12-8-6-10-18(19)21)15-17-9-5-7-11-20(17)22/h5-12,23H,3-4,13-15H2,1-2H3
InChIKeyWIOPGUNQEKIJDY-UHFFFAOYSA-N
MW340.90 g/mol
LogP5.54
Rot. Bonds7

About N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-1-amine

N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-1-amine (PubChem CID 17157200) has the molecular formula C21H25ClN2 and a molecular weight of 340.90 g/mol. Its IUPAC name is N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-1-amine
PubChem CID17157200
Molecular FormulaC21H25ClN2
Molecular Weight340.90 g/mol
Exact Mass340.17
IUPAC NameN-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-1-amine
SMILESCCCCNCc1c(C)n(Cc2ccccc2Cl)c2ccccc12
InChIInChI=1S/C21H25ClN2/c1-3-4-13-23-14-19-16(2)24(21-12-8-6-10-18(19)21)15-17-9-5-7-11-20(17)22/h5-12,23H,3-4,13-15H2,1-2H3
InChIKeyWIOPGUNQEKIJDY-UHFFFAOYSA-N
XLogP5.54
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.90
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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]-3-ethoxypropan-1-amine;hydrochloride
CID 17157525
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17159795
N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]pentan-1-amine
CID 17157655
N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]hexan-1-amine
CID 17157689
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
(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
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-2-amine;hydrochloride
CID 17157793
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
N'-(2-chloro-4-nitrophenyl)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]ethane-1,2-diamine
CID 17157977

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-1-amine?
The IUPAC name of N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-1-amine (CID 17157200) is N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-1-amine is CCCCNCc1c(C)n(Cc2ccccc2Cl)c2ccccc12.
What is the InChIKey of N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-1-amine?
The InChIKey is WIOPGUNQEKIJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2/c1-3-4-13-23-14-19-16(2)24(21-12-8-6-10-18(19)21)15-17-9-5-7-11-20(17)22/h5-12,23H,3-4,13-15H2,1-2H3.
What are the key properties of N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-1-amine?
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-1-amine has a molecular weight of 340.90 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-1-amine is sourced from PubChem (CID 17157200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).