N-[3-(4-benzylpiperidin-1-yl)propyl]-2-methylaniline;dihydrochloride

C22H32Cl2N2 — CID 70100793

IUPACN-[3-(4-benzylpiperidin-1-yl)propyl]-2-methylaniline;dihydrochloride
SMILESCc1ccccc1NCCCN1CCC(Cc2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C22H30N2.2ClH/c1-19-8-5-6-11-22(19)23-14-7-15-24-16-12-21(13-17-24)18-20-9-3-2-4-10-20;;/h2-6,8-11,21,23H,7,12-18H2,1H3;2*1H
InChIKeyWWRKYGVHGJNJJJ-UHFFFAOYSA-N
MW395.42 g/mol
LogP5.60
Rot. Bonds7

About N-[3-(4-benzylpiperidin-1-yl)propyl]-2-methylaniline;dihydrochloride

N-[3-(4-benzylpiperidin-1-yl)propyl]-2-methylaniline;dihydrochloride (PubChem CID 70100793) has the molecular formula C22H32Cl2N2 and a molecular weight of 395.42 g/mol. Its IUPAC name is N-[3-(4-benzylpiperidin-1-yl)propyl]-2-methylaniline;dihydrochloride.

Molecular Properties

Compound NameN-[3-(4-benzylpiperidin-1-yl)propyl]-2-methylaniline;dihydrochloride
PubChem CID70100793
Molecular FormulaC22H32Cl2N2
Molecular Weight395.42 g/mol
Exact Mass394.19
IUPAC NameN-[3-(4-benzylpiperidin-1-yl)propyl]-2-methylaniline;dihydrochloride
SMILESCc1ccccc1NCCCN1CCC(Cc2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C22H30N2.2ClH/c1-19-8-5-6-11-22(19)23-14-7-15-24-16-12-21(13-17-24)18-20-9-3-2-4-10-20;;/h2-6,8-11,21,23H,7,12-18H2,1H3;2*1H
InChIKeyWWRKYGVHGJNJJJ-UHFFFAOYSA-N
XLogP5.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.42
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-benzylpiperidin-1-yl)propyl]-3-chloro-4-methylaniline
CID 18539233
N-[3-(4-benzylpiperidin-1-yl)propyl]-2-nitroaniline
CID 10594240
N-[3-(4-benzylpiperidin-1-yl)propyl]-3,4-dichloroaniline;hydrochloride
CID 18538685
N-[3-(4-benzylpiperidin-1-yl)propyl]-5-methyl-1,6-naphthyridin-2-amine
CID 25118810
4-benzyl-1-(4-methylpentyl)piperidine
CID 155778719
N-[2-(4-benzylpiperidin-1-yl)ethyl]propan-2-amine
CID 53211384
N-[2-(4-benzylpiperidin-1-yl)ethyl]propan-1-amine
CID 53211570
2-(4-benzylpiperidin-1-yl)ethylcarbamic acid
CID 166653471
2-amino-3-[3-(4-benzylpiperidin-1-yl)propylamino]naphthalene-1,4-dione;ethane;hydroxyazanium
CID 143764701
N-[2-(4-cyclopropylpiperazin-1-yl)ethyl]-2-methylaniline
CID 62558638
3,4-dimethyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride
CID 18538584
4-benzyl-1-methylpiperidine;ethane
CID 142009767

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-2-methylaniline;dihydrochloride?
The IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-2-methylaniline;dihydrochloride (CID 70100793) is N-[3-(4-benzylpiperidin-1-yl)propyl]-2-methylaniline;dihydrochloride.
What is the SMILES notation for N-[3-(4-benzylpiperidin-1-yl)propyl]-2-methylaniline;dihydrochloride?
The canonical SMILES for N-[3-(4-benzylpiperidin-1-yl)propyl]-2-methylaniline;dihydrochloride is Cc1ccccc1NCCCN1CCC(Cc2ccccc2)CC1.Cl.Cl.
What is the InChIKey of N-[3-(4-benzylpiperidin-1-yl)propyl]-2-methylaniline;dihydrochloride?
The InChIKey is WWRKYGVHGJNJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2.2ClH/c1-19-8-5-6-11-22(19)23-14-7-15-24-16-12-21(13-17-24)18-20-9-3-2-4-10-20;;/h2-6,8-11,21,23H,7,12-18H2,1H3;2*1H.
What are the key properties of N-[3-(4-benzylpiperidin-1-yl)propyl]-2-methylaniline;dihydrochloride?
N-[3-(4-benzylpiperidin-1-yl)propyl]-2-methylaniline;dihydrochloride has a molecular weight of 395.42 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperidin-1-yl)propyl]-2-methylaniline;dihydrochloride is sourced from PubChem (CID 70100793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).