N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxy-2-nitroaniline

C15H23N3O3 — CID 103989943

IUPACN-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxy-2-nitroaniline
SMILESCOc1ccc(NCC2(C)CCN(C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O3/c1-15(6-8-17(2)9-7-15)11-16-13-5-4-12(21-3)10-14(13)18(19)20/h4-5,10,16H,6-9,11H2,1-3H3
InChIKeyHXVQRCAJZLKLKB-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.75
Rot. Bonds5

About N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxy-2-nitroaniline

N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxy-2-nitroaniline (PubChem CID 103989943) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxy-2-nitroaniline.

Molecular Properties

Compound NameN-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxy-2-nitroaniline
PubChem CID103989943
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC NameN-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxy-2-nitroaniline
SMILESCOc1ccc(NCC2(C)CCN(C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O3/c1-15(6-8-17(2)9-7-15)11-16-13-5-4-12(21-3)10-14(13)18(19)20/h4-5,10,16H,6-9,11H2,1-3H3
InChIKeyHXVQRCAJZLKLKB-UHFFFAOYSA-N
XLogP2.75
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline
CID 103989902
N-[(1-aminocyclobutyl)methyl]-4-methoxy-2-nitroaniline
CID 103353990
1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-nitrobenzene-1,2-diamine
CID 107163006
4-methoxy-N-[(1-methylsulfanylcyclobutyl)methyl]-2-nitroaniline
CID 107268874
[1-[(4-methoxy-2-nitroanilino)methyl]cyclopentyl]methanol
CID 115360765
4-methoxy-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 60666961
3-[(4-methoxy-2-nitroanilino)methyl]oxolan-3-ol
CID 103847676
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 120771478
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
4-bromo-N-[(1-methylcyclopentyl)methyl]-2-nitroaniline
CID 55261407
N-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline
CID 79099283

Frequently Asked Questions

What is the IUPAC name of N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxy-2-nitroaniline?
The IUPAC name of N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxy-2-nitroaniline (CID 103989943) is N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxy-2-nitroaniline.
What is the SMILES notation for N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxy-2-nitroaniline?
The canonical SMILES for N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxy-2-nitroaniline is COc1ccc(NCC2(C)CCN(C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxy-2-nitroaniline?
The InChIKey is HXVQRCAJZLKLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-15(6-8-17(2)9-7-15)11-16-13-5-4-12(21-3)10-14(13)18(19)20/h4-5,10,16H,6-9,11H2,1-3H3.
What are the key properties of N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxy-2-nitroaniline?
N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxy-2-nitroaniline has a molecular weight of 293.37 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxy-2-nitroaniline is sourced from PubChem (CID 103989943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).