2-[(2-methylpiperidin-1-yl)methyl]-6-nitro-N-propylaniline

C16H25N3O2 — CID 107350677

IUPAC2-[(2-methylpiperidin-1-yl)methyl]-6-nitro-N-propylaniline
SMILESCCCNc1c(CN2CCCCC2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O2/c1-3-10-17-16-14(8-6-9-15(16)19(20)21)12-18-11-5-4-7-13(18)2/h6,8-9,13,17H,3-5,7,10-12H2,1-2H3
InChIKeyNFADVXPDIBSYIG-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.79
Rot. Bonds6

About 2-[(2-methylpiperidin-1-yl)methyl]-6-nitro-N-propylaniline

2-[(2-methylpiperidin-1-yl)methyl]-6-nitro-N-propylaniline (PubChem CID 107350677) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[(2-methylpiperidin-1-yl)methyl]-6-nitro-N-propylaniline.

Molecular Properties

Compound Name2-[(2-methylpiperidin-1-yl)methyl]-6-nitro-N-propylaniline
PubChem CID107350677
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name2-[(2-methylpiperidin-1-yl)methyl]-6-nitro-N-propylaniline
SMILESCCCNc1c(CN2CCCCC2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O2/c1-3-10-17-16-14(8-6-9-15(16)19(20)21)12-18-11-5-4-7-13(18)2/h6,8-9,13,17H,3-5,7,10-12H2,1-2H3
InChIKeyNFADVXPDIBSYIG-UHFFFAOYSA-N
XLogP3.79
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-N-propyl-6-(thiomorpholin-4-ylmethyl)aniline
CID 107350638
1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-3,4-diol
CID 107351679
2-(morpholin-4-ylmethyl)-6-nitro-N-propylaniline
CID 107350670
2-[[cyclopentyl(methyl)amino]methyl]-6-nitro-N-propylaniline
CID 107350798
1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-2,5-dione
CID 107351735
2-[(2-methylpyrrolidin-1-yl)methyl]-4-nitro-N-propylaniline
CID 62177504
2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline
CID 107351601
2-(methoxymethyl)-6-nitro-N-propylaniline
CID 107352092
N-ethyl-2-[(3-methylpyrrolidin-1-yl)methyl]-6-nitroaniline
CID 107350938
N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
CID 43080890
2-[[cyclopropylmethyl(ethyl)amino]methyl]-6-nitro-N-propylaniline
CID 107351347
2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-nitro-N-propylaniline
CID 107351738

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpiperidin-1-yl)methyl]-6-nitro-N-propylaniline?
The IUPAC name of 2-[(2-methylpiperidin-1-yl)methyl]-6-nitro-N-propylaniline (CID 107350677) is 2-[(2-methylpiperidin-1-yl)methyl]-6-nitro-N-propylaniline.
What is the SMILES notation for 2-[(2-methylpiperidin-1-yl)methyl]-6-nitro-N-propylaniline?
The canonical SMILES for 2-[(2-methylpiperidin-1-yl)methyl]-6-nitro-N-propylaniline is CCCNc1c(CN2CCCCC2C)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-methylpiperidin-1-yl)methyl]-6-nitro-N-propylaniline?
The InChIKey is NFADVXPDIBSYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-10-17-16-14(8-6-9-15(16)19(20)21)12-18-11-5-4-7-13(18)2/h6,8-9,13,17H,3-5,7,10-12H2,1-2H3.
What are the key properties of 2-[(2-methylpiperidin-1-yl)methyl]-6-nitro-N-propylaniline?
2-[(2-methylpiperidin-1-yl)methyl]-6-nitro-N-propylaniline has a molecular weight of 291.39 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpiperidin-1-yl)methyl]-6-nitro-N-propylaniline is sourced from PubChem (CID 107350677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).