N-methyl-N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]pyridazin-3-amine

C17H21N5O2 — CID 133389597

IUPACN-methyl-N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]pyridazin-3-amine
SMILESCc1ccc(N2CCC(N(C)c3cccnn3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H21N5O2/c1-13-5-6-15(16(12-13)22(23)24)21-10-7-14(8-11-21)20(2)17-4-3-9-18-19-17/h3-6,9,12,14H,7-8,10-11H2,1-2H3
InChIKeyXJWXRTHCWBZPON-UHFFFAOYSA-N
MW327.39 g/mol
LogP2.80
Rot. Bonds4

About N-methyl-N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]pyridazin-3-amine

N-methyl-N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]pyridazin-3-amine (PubChem CID 133389597) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is N-methyl-N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]pyridazin-3-amine.

Molecular Properties

Compound NameN-methyl-N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]pyridazin-3-amine
PubChem CID133389597
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC NameN-methyl-N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]pyridazin-3-amine
SMILESCc1ccc(N2CCC(N(C)c3cccnn3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H21N5O2/c1-13-5-6-15(16(12-13)22(23)24)21-10-7-14(8-11-21)20(2)17-4-3-9-18-19-17/h3-6,9,12,14H,7-8,10-11H2,1-2H3
InChIKeyXJWXRTHCWBZPON-UHFFFAOYSA-N
XLogP2.80
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N,N-dimethyl-1-(4-methyl-2-nitrophenyl)piperidin-4-amine
CID 134485466
N,N-diethyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133341263
1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 62067743
N-methyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 115300885
1-(4-methyl-2-nitrophenyl)-4-(2-methylpyrrolidin-1-yl)piperidine
CID 133396202
1-[4-[4-(dimethylamino)piperidin-1-yl]-3-nitrophenyl]ethanol
CID 43586220
ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 62004724
4-(2-methoxyethoxy)-1-(4-methyl-2-nitrophenyl)piperidine
CID 133389723
(3R)-1-(4-methyl-2-nitrophenyl)piperidin-3-amine
CID 102985903
N-methyl-N-[[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 133341265
3-(2-methoxyphenyl)-1-(4-methyl-2-nitrophenyl)pyrrolidine
CID 133340622
2-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 71865356

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]pyridazin-3-amine?
The IUPAC name of N-methyl-N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]pyridazin-3-amine (CID 133389597) is N-methyl-N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]pyridazin-3-amine.
What is the SMILES notation for N-methyl-N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]pyridazin-3-amine?
The canonical SMILES for N-methyl-N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]pyridazin-3-amine is Cc1ccc(N2CCC(N(C)c3cccnn3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]pyridazin-3-amine?
The InChIKey is XJWXRTHCWBZPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-13-5-6-15(16(12-13)22(23)24)21-10-7-14(8-11-21)20(2)17-4-3-9-18-19-17/h3-6,9,12,14H,7-8,10-11H2,1-2H3.
What are the key properties of N-methyl-N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]pyridazin-3-amine?
N-methyl-N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]pyridazin-3-amine has a molecular weight of 327.39 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]pyridazin-3-amine is sourced from PubChem (CID 133389597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).