N-[3-(4-benzylpiperidin-1-yl)propyl]-3-chloro-4-methylaniline

C22H29ClN2 — CID 18539233

IUPACN-[3-(4-benzylpiperidin-1-yl)propyl]-3-chloro-4-methylaniline
SMILESCc1ccc(NCCCN2CCC(Cc3ccccc3)CC2)cc1Cl
InChIInChI=1S/C22H29ClN2/c1-18-8-9-21(17-22(18)23)24-12-5-13-25-14-10-20(11-15-25)16-19-6-3-2-4-7-19/h2-4,6-9,17,20,24H,5,10-16H2,1H3
InChIKeyNSLJLQLPDWPUGB-UHFFFAOYSA-N
MW356.94 g/mol
LogP5.41
Rot. Bonds7

About N-[3-(4-benzylpiperidin-1-yl)propyl]-3-chloro-4-methylaniline

N-[3-(4-benzylpiperidin-1-yl)propyl]-3-chloro-4-methylaniline (PubChem CID 18539233) has the molecular formula C22H29ClN2 and a molecular weight of 356.94 g/mol. Its IUPAC name is N-[3-(4-benzylpiperidin-1-yl)propyl]-3-chloro-4-methylaniline.

Molecular Properties

Compound NameN-[3-(4-benzylpiperidin-1-yl)propyl]-3-chloro-4-methylaniline
PubChem CID18539233
Molecular FormulaC22H29ClN2
Molecular Weight356.94 g/mol
Exact Mass356.20
IUPAC NameN-[3-(4-benzylpiperidin-1-yl)propyl]-3-chloro-4-methylaniline
SMILESCc1ccc(NCCCN2CCC(Cc3ccccc3)CC2)cc1Cl
InChIInChI=1S/C22H29ClN2/c1-18-8-9-21(17-22(18)23)24-12-5-13-25-14-10-20(11-15-25)16-19-6-3-2-4-7-19/h2-4,6-9,17,20,24H,5,10-16H2,1H3
InChIKeyNSLJLQLPDWPUGB-UHFFFAOYSA-N
XLogP5.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.94
LogP ≤ 55.41
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]-3,4-dichloroaniline;hydrochloride
CID 18538685
N-[3-(5-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propyl]-3-chloro-4-methylaniline
CID 69148663
N-[3-(4-benzylpiperidin-1-yl)propyl]-2-methylaniline;dihydrochloride
CID 70100793
3,4-dimethyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride
CID 18538584
N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylaniline
CID 68581950
1-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 58945958
4-(4-benzylpiperidin-1-yl)sulfonyl-N-butylaniline
CID 110826779
N-benzyl-3-chloro-4-methylaniline
CID 18778604
N-[3-(4-benzylpiperidin-1-yl)propyl]-5-methyl-1,6-naphthyridin-2-amine
CID 25118810
N-[3-(4-chloropiperidin-1-yl)propyl]aniline
CID 70511270
3-chloro-4-methyl-N-(2-piperidin-1-ylethyl)aniline
CID 54807377
N-[3-(4-benzylpiperidin-1-yl)propyl]-2,2-bis(4-chlorophenyl)acetamide
CID 122188500

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-3-chloro-4-methylaniline?
The IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-3-chloro-4-methylaniline (CID 18539233) is N-[3-(4-benzylpiperidin-1-yl)propyl]-3-chloro-4-methylaniline.
What is the SMILES notation for N-[3-(4-benzylpiperidin-1-yl)propyl]-3-chloro-4-methylaniline?
The canonical SMILES for N-[3-(4-benzylpiperidin-1-yl)propyl]-3-chloro-4-methylaniline is Cc1ccc(NCCCN2CCC(Cc3ccccc3)CC2)cc1Cl.
What is the InChIKey of N-[3-(4-benzylpiperidin-1-yl)propyl]-3-chloro-4-methylaniline?
The InChIKey is NSLJLQLPDWPUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2/c1-18-8-9-21(17-22(18)23)24-12-5-13-25-14-10-20(11-15-25)16-19-6-3-2-4-7-19/h2-4,6-9,17,20,24H,5,10-16H2,1H3.
What are the key properties of N-[3-(4-benzylpiperidin-1-yl)propyl]-3-chloro-4-methylaniline?
N-[3-(4-benzylpiperidin-1-yl)propyl]-3-chloro-4-methylaniline has a molecular weight of 356.94 g/mol, XLogP of 5.41, 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-chloro-4-methylaniline is sourced from PubChem (CID 18539233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).