5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methoxyaniline

C16H28N4O — CID 62886240

IUPAC5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methoxyaniline
SMILESCOc1ccc(CN2CCN(CCN(C)C)CC2)cc1N
InChIInChI=1S/C16H28N4O/c1-18(2)6-7-19-8-10-20(11-9-19)13-14-4-5-16(21-3)15(17)12-14/h4-5,12H,6-11,13,17H2,1-3H3
InChIKeyMGYIHDPEWLSNHJ-UHFFFAOYSA-N
MW292.43 g/mol
LogP0.96
Rot. Bonds6

About 5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methoxyaniline

5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methoxyaniline (PubChem CID 62886240) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is 5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methoxyaniline.

Molecular Properties

Compound Name5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methoxyaniline
PubChem CID62886240
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methoxyaniline
SMILESCOc1ccc(CN2CCN(CCN(C)C)CC2)cc1N
InChIInChI=1S/C16H28N4O/c1-18(2)6-7-19-8-10-20(11-9-19)13-14-4-5-16(21-3)15(17)12-14/h4-5,12H,6-11,13,17H2,1-3H3
InChIKeyMGYIHDPEWLSNHJ-UHFFFAOYSA-N
XLogP0.96
TPSA44.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 50.96
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

5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-methoxyaniline
CID 61440178
5-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-methoxyaniline
CID 62774197
5-[(4-benzylpiperidin-1-yl)methyl]-2-methoxyaniline
CID 39448734
2-[4-[[3-(aminomethyl)phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 62886075
4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]pyridin-2-amine
CID 62889539
1-[(3-amino-4-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 62942602
N-[2-(3-amino-4-methoxyphenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 82257408
2-[4-[(4-iodophenyl)methyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 65490706
1-[(3-amino-4-methoxyphenyl)methyl]-4-methylazepan-4-ol
CID 107403894
2-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 60691696
4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-fluorophenol
CID 107694036
2-[4-(2,3-dihydro-1H-isoindol-5-ylmethyl)piperazin-1-yl]-N,N-dimethylethanamine
CID 103998261

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methoxyaniline?
The IUPAC name of 5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methoxyaniline (CID 62886240) is 5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methoxyaniline.
What is the SMILES notation for 5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methoxyaniline?
The canonical SMILES for 5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methoxyaniline is COc1ccc(CN2CCN(CCN(C)C)CC2)cc1N.
What is the InChIKey of 5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methoxyaniline?
The InChIKey is MGYIHDPEWLSNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O/c1-18(2)6-7-19-8-10-20(11-9-19)13-14-4-5-16(21-3)15(17)12-14/h4-5,12H,6-11,13,17H2,1-3H3.
What are the key properties of 5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methoxyaniline?
5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methoxyaniline has a molecular weight of 292.43 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methoxyaniline is sourced from PubChem (CID 62886240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).