2,3-dimethoxy-5-[(4-phenylpiperazin-1-yl)methyl]aniline

C19H25N3O2 — CID 82183738

IUPAC2,3-dimethoxy-5-[(4-phenylpiperazin-1-yl)methyl]aniline
SMILESCOc1cc(CN2CCN(c3ccccc3)CC2)cc(N)c1OC
InChIInChI=1S/C19H25N3O2/c1-23-18-13-15(12-17(20)19(18)24-2)14-21-8-10-22(11-9-21)16-6-4-3-5-7-16/h3-7,12-13H,8-11,14,20H2,1-2H3
InChIKeyIWFZWCZHTPXXIF-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.61
Rot. Bonds5

About 2,3-dimethoxy-5-[(4-phenylpiperazin-1-yl)methyl]aniline

2,3-dimethoxy-5-[(4-phenylpiperazin-1-yl)methyl]aniline (PubChem CID 82183738) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2,3-dimethoxy-5-[(4-phenylpiperazin-1-yl)methyl]aniline.

Molecular Properties

Compound Name2,3-dimethoxy-5-[(4-phenylpiperazin-1-yl)methyl]aniline
PubChem CID82183738
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name2,3-dimethoxy-5-[(4-phenylpiperazin-1-yl)methyl]aniline
SMILESCOc1cc(CN2CCN(c3ccccc3)CC2)cc(N)c1OC
InChIInChI=1S/C19H25N3O2/c1-23-18-13-15(12-17(20)19(18)24-2)14-21-8-10-22(11-9-21)16-6-4-3-5-7-16/h3-7,12-13H,8-11,14,20H2,1-2H3
InChIKeyIWFZWCZHTPXXIF-UHFFFAOYSA-N
XLogP2.61
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 791376
oxalic acid;1-phenyl-4-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]piperazine
CID 90484045
2-bromo-6-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 1067956
1-[4-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]phenyl]ethanone
CID 2843183
1-[(2-chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 126476486
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 2874283
4-(4-benzylpiperazin-1-yl)-3-methoxyaniline
CID 129452213
[2-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenyl] N-methylcarbamate;hydrochloride
CID 18403872
4-[(4-phenylpiperazin-1-yl)methyl]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazole
CID 56669146
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 1377032
2,3-dimethoxy-5-(5-phenylpentyl)aniline
CID 71371223
oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane
CID 23724185

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-[(4-phenylpiperazin-1-yl)methyl]aniline?
The IUPAC name of 2,3-dimethoxy-5-[(4-phenylpiperazin-1-yl)methyl]aniline (CID 82183738) is 2,3-dimethoxy-5-[(4-phenylpiperazin-1-yl)methyl]aniline.
What is the SMILES notation for 2,3-dimethoxy-5-[(4-phenylpiperazin-1-yl)methyl]aniline?
The canonical SMILES for 2,3-dimethoxy-5-[(4-phenylpiperazin-1-yl)methyl]aniline is COc1cc(CN2CCN(c3ccccc3)CC2)cc(N)c1OC.
What is the InChIKey of 2,3-dimethoxy-5-[(4-phenylpiperazin-1-yl)methyl]aniline?
The InChIKey is IWFZWCZHTPXXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-23-18-13-15(12-17(20)19(18)24-2)14-21-8-10-22(11-9-21)16-6-4-3-5-7-16/h3-7,12-13H,8-11,14,20H2,1-2H3.
What are the key properties of 2,3-dimethoxy-5-[(4-phenylpiperazin-1-yl)methyl]aniline?
2,3-dimethoxy-5-[(4-phenylpiperazin-1-yl)methyl]aniline has a molecular weight of 327.43 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-[(4-phenylpiperazin-1-yl)methyl]aniline is sourced from PubChem (CID 82183738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).