3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]aniline

C18H23N3O — CID 28800345

IUPAC3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]aniline
SMILESCOc1ccc(CN2CCN(c3cccc(N)c3)CC2)cc1
InChIInChI=1S/C18H23N3O/c1-22-18-7-5-15(6-8-18)14-20-9-11-21(12-10-20)17-4-2-3-16(19)13-17/h2-8,13H,9-12,14,19H2,1H3
InChIKeyLVBJYDOMYVFZNS-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.60
Rot. Bonds4

About 3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]aniline

3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]aniline (PubChem CID 28800345) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]aniline.

Molecular Properties

Compound Name3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]aniline
PubChem CID28800345
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]aniline
SMILESCOc1ccc(CN2CCN(c3cccc(N)c3)CC2)cc1
InChIInChI=1S/C18H23N3O/c1-22-18-7-5-15(6-8-18)14-20-9-11-21(12-10-20)17-4-2-3-16(19)13-17/h2-8,13H,9-12,14,19H2,1H3
InChIKeyLVBJYDOMYVFZNS-UHFFFAOYSA-N
XLogP2.60
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 22199424
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
1-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]-4-phenylpiperazine
CID 155537825
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-5-amine
CID 155516154
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 55830862
1-(3-chlorophenyl)-4-[(5-methoxy-1-benzofuran-2-yl)methyl]piperazine
CID 3067874
1-[(4-methoxyphenyl)methyl]-4-(2-methylphenyl)piperazine
CID 791315
3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline
CID 135126748
[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]methanamine
CID 19627364
4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 133313581
1-[(4-butoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 2244902

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]aniline?
The IUPAC name of 3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]aniline (CID 28800345) is 3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]aniline.
What is the SMILES notation for 3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]aniline?
The canonical SMILES for 3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]aniline is COc1ccc(CN2CCN(c3cccc(N)c3)CC2)cc1.
What is the InChIKey of 3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]aniline?
The InChIKey is LVBJYDOMYVFZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-22-18-7-5-15(6-8-18)14-20-9-11-21(12-10-20)17-4-2-3-16(19)13-17/h2-8,13H,9-12,14,19H2,1H3.
What are the key properties of 3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]aniline?
3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]aniline has a molecular weight of 297.40 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]aniline is sourced from PubChem (CID 28800345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).