N-[3-(4-benzylpiperidin-1-yl)propyl]-3,4-dichloroaniline;hydrochloride

C21H27Cl3N2 — CID 18538685

IUPACN-[3-(4-benzylpiperidin-1-yl)propyl]-3,4-dichloroaniline;hydrochloride
SMILESCl.Clc1ccc(NCCCN2CCC(Cc3ccccc3)CC2)cc1Cl
InChIInChI=1S/C21H26Cl2N2.ClH/c22-20-8-7-19(16-21(20)23)24-11-4-12-25-13-9-18(10-14-25)15-17-5-2-1-3-6-17;/h1-3,5-8,16,18,24H,4,9-15H2;1H
InChIKeyRNLVAXXQJICUAB-UHFFFAOYSA-N
MW413.82 g/mol
LogP6.17
Rot. Bonds7

About N-[3-(4-benzylpiperidin-1-yl)propyl]-3,4-dichloroaniline;hydrochloride

N-[3-(4-benzylpiperidin-1-yl)propyl]-3,4-dichloroaniline;hydrochloride (PubChem CID 18538685) has the molecular formula C21H27Cl3N2 and a molecular weight of 413.82 g/mol. Its IUPAC name is N-[3-(4-benzylpiperidin-1-yl)propyl]-3,4-dichloroaniline;hydrochloride.

Molecular Properties

Compound NameN-[3-(4-benzylpiperidin-1-yl)propyl]-3,4-dichloroaniline;hydrochloride
PubChem CID18538685
Molecular FormulaC21H27Cl3N2
Molecular Weight413.82 g/mol
Exact Mass412.12
IUPAC NameN-[3-(4-benzylpiperidin-1-yl)propyl]-3,4-dichloroaniline;hydrochloride
SMILESCl.Clc1ccc(NCCCN2CCC(Cc3ccccc3)CC2)cc1Cl
InChIInChI=1S/C21H26Cl2N2.ClH/c22-20-8-7-19(16-21(20)23)24-11-4-12-25-13-9-18(10-14-25)15-17-5-2-1-3-6-17;/h1-3,5-8,16,18,24H,4,9-15H2;1H
InChIKeyRNLVAXXQJICUAB-UHFFFAOYSA-N
XLogP6.17
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.82
LogP ≤ 56.17
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-methylaniline;dihydrochloride
CID 70100793
4-benzyl-N-(3,4-dichlorophenyl)piperidine-1-carbothioamide
CID 3383275
N-[3-(5-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propyl]-3-chloro-4-methylaniline
CID 69148663
3,4-dimethyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride
CID 18538584
5-(4-benzylpiperidin-1-yl)-3-(3,4-dichlorophenyl)-N-methylpentan-1-amine
CID 70196534
N-[3-(4-chloropiperidin-1-yl)propyl]aniline
CID 70511270
3,4-dichloro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 82089741
N-benzyl-N'-(3,4-dichlorophenyl)propane-1,3-diamine
CID 70963511
4-(4-benzylpiperidin-1-yl)sulfonyl-N-butylaniline
CID 110826779
N-[3-(4-benzylpiperidin-1-yl)propyl]-2-nitroaniline
CID 10594240
1-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]urea
CID 110173334

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-3,4-dichloroaniline;hydrochloride?
The IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-3,4-dichloroaniline;hydrochloride (CID 18538685) is N-[3-(4-benzylpiperidin-1-yl)propyl]-3,4-dichloroaniline;hydrochloride.
What is the SMILES notation for N-[3-(4-benzylpiperidin-1-yl)propyl]-3,4-dichloroaniline;hydrochloride?
The canonical SMILES for N-[3-(4-benzylpiperidin-1-yl)propyl]-3,4-dichloroaniline;hydrochloride is Cl.Clc1ccc(NCCCN2CCC(Cc3ccccc3)CC2)cc1Cl.
What is the InChIKey of N-[3-(4-benzylpiperidin-1-yl)propyl]-3,4-dichloroaniline;hydrochloride?
The InChIKey is RNLVAXXQJICUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N2.ClH/c22-20-8-7-19(16-21(20)23)24-11-4-12-25-13-9-18(10-14-25)15-17-5-2-1-3-6-17;/h1-3,5-8,16,18,24H,4,9-15H2;1H.
What are the key properties of N-[3-(4-benzylpiperidin-1-yl)propyl]-3,4-dichloroaniline;hydrochloride?
N-[3-(4-benzylpiperidin-1-yl)propyl]-3,4-dichloroaniline;hydrochloride has a molecular weight of 413.82 g/mol, XLogP of 6.17, 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]-3,4-dichloroaniline;hydrochloride is sourced from PubChem (CID 18538685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).