5-[(4-benzylpiperidin-1-yl)methyl]-2-methoxyaniline

C20H26N2O — CID 39448734

IUPAC5-[(4-benzylpiperidin-1-yl)methyl]-2-methoxyaniline
SMILESCOc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1N
InChIInChI=1S/C20H26N2O/c1-23-20-8-7-18(14-19(20)21)15-22-11-9-17(10-12-22)13-16-5-3-2-4-6-16/h2-8,14,17H,9-13,15,21H2,1H3
InChIKeyHZZFWIFCSANSMR-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.73
Rot. Bonds5

About 5-[(4-benzylpiperidin-1-yl)methyl]-2-methoxyaniline

5-[(4-benzylpiperidin-1-yl)methyl]-2-methoxyaniline (PubChem CID 39448734) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is 5-[(4-benzylpiperidin-1-yl)methyl]-2-methoxyaniline.

Molecular Properties

Compound Name5-[(4-benzylpiperidin-1-yl)methyl]-2-methoxyaniline
PubChem CID39448734
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Name5-[(4-benzylpiperidin-1-yl)methyl]-2-methoxyaniline
SMILESCOc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1N
InChIInChI=1S/C20H26N2O/c1-23-20-8-7-18(14-19(20)21)15-22-11-9-17(10-12-22)13-16-5-3-2-4-6-16/h2-8,14,17H,9-13,15,21H2,1H3
InChIKeyHZZFWIFCSANSMR-UHFFFAOYSA-N
XLogP3.73
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 765092
4-benzyl-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine
CID 1376263
5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-methoxyaniline
CID 61440178
1-[(3-amino-4-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 62942602
4-[(4-benzylpiperidin-1-yl)methyl]-2-ethoxyphenol
CID 3441291
4-benzyl-1-[(4-methylphenyl)methyl]piperidine
CID 3498504
2-[(4-benzylpiperidin-1-yl)methyl]-6-methoxy-4-methylphenol
CID 2491619
5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methoxyaniline
CID 62886240
4-benzyl-1-[(3-chlorophenyl)methyl]piperidine
CID 785748
N-(3-amino-4-methoxyphenyl)-2-(4-benzylpiperidin-1-yl)propanamide
CID 119419687
4-benzyl-1-(3,4-dimethoxyphenyl)piperidine
CID 110452584
(E)-1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 46871936

Frequently Asked Questions

What is the IUPAC name of 5-[(4-benzylpiperidin-1-yl)methyl]-2-methoxyaniline?
The IUPAC name of 5-[(4-benzylpiperidin-1-yl)methyl]-2-methoxyaniline (CID 39448734) is 5-[(4-benzylpiperidin-1-yl)methyl]-2-methoxyaniline.
What is the SMILES notation for 5-[(4-benzylpiperidin-1-yl)methyl]-2-methoxyaniline?
The canonical SMILES for 5-[(4-benzylpiperidin-1-yl)methyl]-2-methoxyaniline is COc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1N.
What is the InChIKey of 5-[(4-benzylpiperidin-1-yl)methyl]-2-methoxyaniline?
The InChIKey is HZZFWIFCSANSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O/c1-23-20-8-7-18(14-19(20)21)15-22-11-9-17(10-12-22)13-16-5-3-2-4-6-16/h2-8,14,17H,9-13,15,21H2,1H3.
What are the key properties of 5-[(4-benzylpiperidin-1-yl)methyl]-2-methoxyaniline?
5-[(4-benzylpiperidin-1-yl)methyl]-2-methoxyaniline has a molecular weight of 310.44 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-benzylpiperidin-1-yl)methyl]-2-methoxyaniline is sourced from PubChem (CID 39448734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).