N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-methyl-5-nitroaniline

C14H22N4O2 — CID 115981375

IUPACN-[(1,4-dimethylpiperazin-2-yl)methyl]-3-methyl-5-nitroaniline
SMILESCc1cc(NCC2CN(C)CCN2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N4O2/c1-11-6-12(8-13(7-11)18(19)20)15-9-14-10-16(2)4-5-17(14)3/h6-8,14-15H,4-5,9-10H2,1-3H3
InChIKeyBYKFWXLWGXMORR-UHFFFAOYSA-N
MW278.36 g/mol
LogP1.56
Rot. Bonds4

About N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-methyl-5-nitroaniline

N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-methyl-5-nitroaniline (PubChem CID 115981375) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-methyl-5-nitroaniline.

Molecular Properties

Compound NameN-[(1,4-dimethylpiperazin-2-yl)methyl]-3-methyl-5-nitroaniline
PubChem CID115981375
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC NameN-[(1,4-dimethylpiperazin-2-yl)methyl]-3-methyl-5-nitroaniline
SMILESCc1cc(NCC2CN(C)CCN2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N4O2/c1-11-6-12(8-13(7-11)18(19)20)15-9-14-10-16(2)4-5-17(14)3/h6-8,14-15H,4-5,9-10H2,1-3H3
InChIKeyBYKFWXLWGXMORR-UHFFFAOYSA-N
XLogP1.56
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(1,4-dimethylpiperazin-2-yl)methyl]-4-nitroaniline
CID 63897830
N-[(1,4-dimethylpiperazin-2-yl)methyl]-6-nitropyridin-3-amine
CID 63897277
4-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-nitroaniline
CID 63898789
N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluoro-2-nitroaniline
CID 63896548
3-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 112649442
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methylsulfonylaniline
CID 63897640
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-ethylsulfonylaniline
CID 63899170
N-(1,4-dithian-2-ylmethyl)-3-methyl-5-nitroaniline
CID 113489464
6-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 63896770
methyl 2-amino-5-[(1,4-dimethylpiperazin-2-yl)methylamino]benzoate
CID 63899023
2-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-methylbenzamide
CID 63897503
3-methyl-5-nitro-N-prop-2-enylaniline
CID 112649174

Frequently Asked Questions

What is the IUPAC name of N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-methyl-5-nitroaniline?
The IUPAC name of N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-methyl-5-nitroaniline (CID 115981375) is N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-methyl-5-nitroaniline.
What is the SMILES notation for N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-methyl-5-nitroaniline?
The canonical SMILES for N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-methyl-5-nitroaniline is Cc1cc(NCC2CN(C)CCN2C)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-methyl-5-nitroaniline?
The InChIKey is BYKFWXLWGXMORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-11-6-12(8-13(7-11)18(19)20)15-9-14-10-16(2)4-5-17(14)3/h6-8,14-15H,4-5,9-10H2,1-3H3.
What are the key properties of N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-methyl-5-nitroaniline?
N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-methyl-5-nitroaniline has a molecular weight of 278.36 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-methyl-5-nitroaniline is sourced from PubChem (CID 115981375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).