N-methyl-N-(2-phenylethyl)-4-(piperidin-1-ylmethyl)aniline;dihydrochloride

C21H30Cl2N2 — CID 67793853

IUPACN-methyl-N-(2-phenylethyl)-4-(piperidin-1-ylmethyl)aniline;dihydrochloride
SMILESCN(CCc1ccccc1)c1ccc(CN2CCCCC2)cc1.Cl.Cl
InChIInChI=1S/C21H28N2.2ClH/c1-22(17-14-19-8-4-2-5-9-19)21-12-10-20(11-13-21)18-23-15-6-3-7-16-23;;/h2,4-5,8-13H,3,6-7,14-18H2,1H3;2*1H
InChIKeyASQPIWLXDGOHNA-UHFFFAOYSA-N
MW381.39 g/mol
LogP5.20
Rot. Bonds6

About N-methyl-N-(2-phenylethyl)-4-(piperidin-1-ylmethyl)aniline;dihydrochloride

N-methyl-N-(2-phenylethyl)-4-(piperidin-1-ylmethyl)aniline;dihydrochloride (PubChem CID 67793853) has the molecular formula C21H30Cl2N2 and a molecular weight of 381.39 g/mol. Its IUPAC name is N-methyl-N-(2-phenylethyl)-4-(piperidin-1-ylmethyl)aniline;dihydrochloride.

Molecular Properties

Compound NameN-methyl-N-(2-phenylethyl)-4-(piperidin-1-ylmethyl)aniline;dihydrochloride
PubChem CID67793853
Molecular FormulaC21H30Cl2N2
Molecular Weight381.39 g/mol
Exact Mass380.18
IUPAC NameN-methyl-N-(2-phenylethyl)-4-(piperidin-1-ylmethyl)aniline;dihydrochloride
SMILESCN(CCc1ccccc1)c1ccc(CN2CCCCC2)cc1.Cl.Cl
InChIInChI=1S/C21H28N2.2ClH/c1-22(17-14-19-8-4-2-5-9-19)21-12-10-20(11-13-21)18-23-15-6-3-7-16-23;;/h2,4-5,8-13H,3,6-7,14-18H2,1H3;2*1H
InChIKeyASQPIWLXDGOHNA-UHFFFAOYSA-N
XLogP5.20
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.39
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-benzylazepane
CID 10954328
1-benzylpyrrolidine;propane
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N-[3-(N-methylanilino)propyl]-4-(piperidin-1-ylmethyl)benzamide
CID 17422605
N-methyl-N-(2-pyrrolidin-1-ylethyl)aniline
CID 69244410
1-[[4-(2-phenylethoxy)phenyl]methyl]piperidine
CID 15952241
1-benzyl-4-[2-(4-hydroxy-N-methylanilino)ethyl]piperidin-4-ol
CID 21300720
3-phenyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propan-1-amine
CID 83962809
1-[[4-(3-phenylpropoxymethyl)phenyl]methyl]piperidine
CID 54429308
N-benzyl-1-phenylmethanamine;1-benzylpiperidine
CID 123620397
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
3-(4-benzylpiperazin-1-yl)propan-1-amine;ethane;N'-methyl-N'-phenylpropane-1,3-diamine
CID 143648202
1-[(4-methylphenyl)methyl]azepane
CID 3951815

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2-phenylethyl)-4-(piperidin-1-ylmethyl)aniline;dihydrochloride?
The IUPAC name of N-methyl-N-(2-phenylethyl)-4-(piperidin-1-ylmethyl)aniline;dihydrochloride (CID 67793853) is N-methyl-N-(2-phenylethyl)-4-(piperidin-1-ylmethyl)aniline;dihydrochloride.
What is the SMILES notation for N-methyl-N-(2-phenylethyl)-4-(piperidin-1-ylmethyl)aniline;dihydrochloride?
The canonical SMILES for N-methyl-N-(2-phenylethyl)-4-(piperidin-1-ylmethyl)aniline;dihydrochloride is CN(CCc1ccccc1)c1ccc(CN2CCCCC2)cc1.Cl.Cl.
What is the InChIKey of N-methyl-N-(2-phenylethyl)-4-(piperidin-1-ylmethyl)aniline;dihydrochloride?
The InChIKey is ASQPIWLXDGOHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2.2ClH/c1-22(17-14-19-8-4-2-5-9-19)21-12-10-20(11-13-21)18-23-15-6-3-7-16-23;;/h2,4-5,8-13H,3,6-7,14-18H2,1H3;2*1H.
What are the key properties of N-methyl-N-(2-phenylethyl)-4-(piperidin-1-ylmethyl)aniline;dihydrochloride?
N-methyl-N-(2-phenylethyl)-4-(piperidin-1-ylmethyl)aniline;dihydrochloride has a molecular weight of 381.39 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2-phenylethyl)-4-(piperidin-1-ylmethyl)aniline;dihydrochloride is sourced from PubChem (CID 67793853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).