4-methoxy-N-methyl-2-nitro-N-(piperidin-3-ylmethyl)aniline

C14H21N3O3 — CID 106642746

IUPAC4-methoxy-N-methyl-2-nitro-N-(piperidin-3-ylmethyl)aniline
SMILESCOc1ccc(N(C)CC2CCCNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O3/c1-16(10-11-4-3-7-15-9-11)13-6-5-12(20-2)8-14(13)17(18)19/h5-6,8,11,15H,3-4,7,9-10H2,1-2H3
InChIKeyVLHIIJSOHIJGDH-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.04
Rot. Bonds5

About 4-methoxy-N-methyl-2-nitro-N-(piperidin-3-ylmethyl)aniline

4-methoxy-N-methyl-2-nitro-N-(piperidin-3-ylmethyl)aniline (PubChem CID 106642746) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-methoxy-N-methyl-2-nitro-N-(piperidin-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-methoxy-N-methyl-2-nitro-N-(piperidin-3-ylmethyl)aniline
PubChem CID106642746
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-methoxy-N-methyl-2-nitro-N-(piperidin-3-ylmethyl)aniline
SMILESCOc1ccc(N(C)CC2CCCNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O3/c1-16(10-11-4-3-7-15-9-11)13-6-5-12(20-2)8-14(13)17(18)19/h5-6,8,11,15H,3-4,7,9-10H2,1-2H3
InChIKeyVLHIIJSOHIJGDH-UHFFFAOYSA-N
XLogP2.04
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.04
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-(4-methoxy-2-nitrophenyl)-N-propylpiperidin-3-amine
CID 63636836
2-(difluoromethyl)-N-methyl-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106642895
N-methyl-3-nitro-N-[[(3R)-piperidin-3-yl]methyl]pyridin-2-amine
CID 97164455
N-cyclopropyl-4-fluoro-2-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106643724
3-[methyl(piperidin-3-ylmethyl)amino]-2-nitrobenzonitrile
CID 106642785
N-methyl-4-nitro-N-(piperidin-3-ylmethyl)-1,3-benzothiazol-5-amine
CID 106642823
[4-[cyclobutylmethyl(methyl)amino]-3-nitrophenyl]methanol
CID 62860086
2,5-dimethoxy-N-methyl-N-(piperidin-3-ylmethyl)benzamide
CID 106627649
3-fluoro-N-methyl-5-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106642828
2-[N-(cyclopropylmethyl)-4-methoxy-2-nitroanilino]acetic acid
CID 43656380
N-methyl-5-nitro-N-(piperidin-3-ylmethyl)pyridin-2-amine
CID 71642116
N-methyl-6-nitro-N-[[(3S)-piperidin-3-yl]methyl]-1H-benzimidazol-2-amine
CID 97164472

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-methyl-2-nitro-N-(piperidin-3-ylmethyl)aniline?
The IUPAC name of 4-methoxy-N-methyl-2-nitro-N-(piperidin-3-ylmethyl)aniline (CID 106642746) is 4-methoxy-N-methyl-2-nitro-N-(piperidin-3-ylmethyl)aniline.
What is the SMILES notation for 4-methoxy-N-methyl-2-nitro-N-(piperidin-3-ylmethyl)aniline?
The canonical SMILES for 4-methoxy-N-methyl-2-nitro-N-(piperidin-3-ylmethyl)aniline is COc1ccc(N(C)CC2CCCNC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-N-methyl-2-nitro-N-(piperidin-3-ylmethyl)aniline?
The InChIKey is VLHIIJSOHIJGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-16(10-11-4-3-7-15-9-11)13-6-5-12(20-2)8-14(13)17(18)19/h5-6,8,11,15H,3-4,7,9-10H2,1-2H3.
What are the key properties of 4-methoxy-N-methyl-2-nitro-N-(piperidin-3-ylmethyl)aniline?
4-methoxy-N-methyl-2-nitro-N-(piperidin-3-ylmethyl)aniline has a molecular weight of 279.34 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-methyl-2-nitro-N-(piperidin-3-ylmethyl)aniline is sourced from PubChem (CID 106642746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).