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

C21H26Cl2N2 — CID 17157793

IUPACN-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-2-amine;hydrochloride
SMILESCCC(C)NCc1c(C)n(Cc2ccccc2Cl)c2ccccc12.Cl
InChIInChI=1S/C21H25ClN2.ClH/c1-4-15(2)23-13-19-16(3)24(21-12-8-6-10-18(19)21)14-17-9-5-7-11-20(17)22;/h5-12,15,23H,4,13-14H2,1-3H3;1H
InChIKeyYCWSSROWYBAQNE-UHFFFAOYSA-N
MW377.36 g/mol
LogP5.96
Rot. Bonds6

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

N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-2-amine;hydrochloride (PubChem CID 17157793) has the molecular formula C21H26Cl2N2 and a molecular weight of 377.36 g/mol. Its IUPAC name is N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-2-amine;hydrochloride
PubChem CID17157793
Molecular FormulaC21H26Cl2N2
Molecular Weight377.36 g/mol
Exact Mass376.15
IUPAC NameN-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-2-amine;hydrochloride
SMILESCCC(C)NCc1c(C)n(Cc2ccccc2Cl)c2ccccc12.Cl
InChIInChI=1S/C21H25ClN2.ClH/c1-4-15(2)23-13-19-16(3)24(21-12-8-6-10-18(19)21)14-17-9-5-7-11-20(17)22;/h5-12,15,23H,4,13-14H2,1-3H3;1H
InChIKeyYCWSSROWYBAQNE-UHFFFAOYSA-N
XLogP5.96
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.36
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-2-amine
CID 17157794
(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]-2-methylpropan-1-amine
CID 17157762
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-1-amine
CID 17157200
N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211445
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
1-benzyl-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]piperidin-4-amine;dihydrochloride
CID 17159480
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-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-methylbutan-2-amine
CID 17211023

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-2-amine;hydrochloride?
The IUPAC name of N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-2-amine;hydrochloride (CID 17157793) is N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-2-amine;hydrochloride.
What is the SMILES notation for N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-2-amine;hydrochloride?
The canonical SMILES for N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-2-amine;hydrochloride is CCC(C)NCc1c(C)n(Cc2ccccc2Cl)c2ccccc12.Cl.
What is the InChIKey of N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-2-amine;hydrochloride?
The InChIKey is YCWSSROWYBAQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2.ClH/c1-4-15(2)23-13-19-16(3)24(21-12-8-6-10-18(19)21)14-17-9-5-7-11-20(17)22;/h5-12,15,23H,4,13-14H2,1-3H3;1H.
What are the key properties of N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-2-amine;hydrochloride?
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]butan-2-amine;hydrochloride has a molecular weight of 377.36 g/mol, XLogP of 5.96, 6 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-2-amine;hydrochloride is sourced from PubChem (CID 17157793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).