2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-4-methoxyaniline

C16H27N3O — CID 115413949

IUPAC2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-4-methoxyaniline
SMILESCOc1ccc(N)c(CN2CCC(CN(C)C)CC2)c1
InChIInChI=1S/C16H27N3O/c1-18(2)11-13-6-8-19(9-7-13)12-14-10-15(20-3)4-5-16(14)17/h4-5,10,13H,6-9,11-12,17H2,1-3H3
InChIKeyQLEKJVAUTITKNJ-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.05
Rot. Bonds5

About 2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-4-methoxyaniline

2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-4-methoxyaniline (PubChem CID 115413949) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-4-methoxyaniline.

Molecular Properties

Compound Name2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-4-methoxyaniline
PubChem CID115413949
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-4-methoxyaniline
SMILESCOc1ccc(N)c(CN2CCC(CN(C)C)CC2)c1
InChIInChI=1S/C16H27N3O/c1-18(2)11-13-6-8-19(9-7-13)12-14-10-15(20-3)4-5-16(14)17/h4-5,10,13H,6-9,11-12,17H2,1-3H3
InChIKeyQLEKJVAUTITKNJ-UHFFFAOYSA-N
XLogP2.05
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.05
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

2-[(4-ethoxypiperidin-1-yl)methyl]-4-methoxyaniline
CID 115413849
(2-amino-5-methoxyphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 61114234
1-[(2-amino-4-methoxyphenyl)methyl]-N,N-dimethylpiperidin-4-amine
CID 115413812
4-methoxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]aniline
CID 115414078
2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline
CID 113305258
2-[(4,4-diethylpiperidin-1-yl)methyl]-4-methoxyaniline
CID 115414111
3-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-2-fluoroaniline
CID 107347330
2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-5-methoxyaniline
CID 115414082
3-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-4-methoxybenzaldehyde
CID 62017023
4-methoxy-2-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenol
CID 82981208
4-methoxy-2-[(3-propoxypiperidin-1-yl)methyl]aniline
CID 115413955
2-[(4-cyclopentylpiperazin-1-yl)methyl]-5-methoxyaniline
CID 115414065

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-4-methoxyaniline?
The IUPAC name of 2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-4-methoxyaniline (CID 115413949) is 2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-4-methoxyaniline.
What is the SMILES notation for 2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-4-methoxyaniline?
The canonical SMILES for 2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-4-methoxyaniline is COc1ccc(N)c(CN2CCC(CN(C)C)CC2)c1.
What is the InChIKey of 2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-4-methoxyaniline?
The InChIKey is QLEKJVAUTITKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-18(2)11-13-6-8-19(9-7-13)12-14-10-15(20-3)4-5-16(14)17/h4-5,10,13H,6-9,11-12,17H2,1-3H3.
What are the key properties of 2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-4-methoxyaniline?
2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-4-methoxyaniline has a molecular weight of 277.41 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-4-methoxyaniline is sourced from PubChem (CID 115413949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).