N-(3-methoxy-5-nitrophenyl)-4-methylpiperazin-1-amine

C12H18N4O3 — CID 83026633

IUPACN-(3-methoxy-5-nitrophenyl)-4-methylpiperazin-1-amine
SMILESCOc1cc(NN2CCN(C)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N4O3/c1-14-3-5-15(6-4-14)13-10-7-11(16(17)18)9-12(8-10)19-2/h7-9,13H,3-6H2,1-2H3
InChIKeyBHURHMAMIWCLTA-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.18
Rot. Bonds4

About N-(3-methoxy-5-nitrophenyl)-4-methylpiperazin-1-amine

N-(3-methoxy-5-nitrophenyl)-4-methylpiperazin-1-amine (PubChem CID 83026633) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-(3-methoxy-5-nitrophenyl)-4-methylpiperazin-1-amine.

Molecular Properties

Compound NameN-(3-methoxy-5-nitrophenyl)-4-methylpiperazin-1-amine
PubChem CID83026633
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC NameN-(3-methoxy-5-nitrophenyl)-4-methylpiperazin-1-amine
SMILESCOc1cc(NN2CCN(C)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N4O3/c1-14-3-5-15(6-4-14)13-10-7-11(16(17)18)9-12(8-10)19-2/h7-9,13H,3-6H2,1-2H3
InChIKeyBHURHMAMIWCLTA-UHFFFAOYSA-N
XLogP1.18
TPSA70.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.18
H-Bond Donors ≤ 51
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-(3-fluoro-5-nitrophenyl)-4-methylpiperazin-1-amine
CID 83025861
N-(3-methyl-5-nitrophenyl)piperidin-1-amine
CID 112649381
methyl 3-(3-methoxy-5-nitroanilino)propanoate
CID 80724595
4-(3-methoxy-5-nitroanilino)benzoic acid
CID 80742746
3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427751
N-(3,5-dimethoxyphenyl)-3-fluoro-5-nitroaniline
CID 80752662
4-methoxy-N-(3-methoxy-5-nitrophenyl)benzenesulfonamide
CID 841402
3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 80530893
3-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-5-nitroaniline
CID 82873295
trans-(1R,2R)-2-N-(3-methoxy-5-nitrophenyl)cyclohexane-1,2-diamine
CID 102738670
3-(3-methoxy-5-nitroanilino)propanoic acid
CID 80737966
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methoxy-5-nitroaniline
CID 106048302

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-5-nitrophenyl)-4-methylpiperazin-1-amine?
The IUPAC name of N-(3-methoxy-5-nitrophenyl)-4-methylpiperazin-1-amine (CID 83026633) is N-(3-methoxy-5-nitrophenyl)-4-methylpiperazin-1-amine.
What is the SMILES notation for N-(3-methoxy-5-nitrophenyl)-4-methylpiperazin-1-amine?
The canonical SMILES for N-(3-methoxy-5-nitrophenyl)-4-methylpiperazin-1-amine is COc1cc(NN2CCN(C)CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-methoxy-5-nitrophenyl)-4-methylpiperazin-1-amine?
The InChIKey is BHURHMAMIWCLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-14-3-5-15(6-4-14)13-10-7-11(16(17)18)9-12(8-10)19-2/h7-9,13H,3-6H2,1-2H3.
What are the key properties of N-(3-methoxy-5-nitrophenyl)-4-methylpiperazin-1-amine?
N-(3-methoxy-5-nitrophenyl)-4-methylpiperazin-1-amine has a molecular weight of 266.30 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-5-nitrophenyl)-4-methylpiperazin-1-amine is sourced from PubChem (CID 83026633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).