N-methyl-2-nitro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline

C15H24N4O2 — CID 62183827

IUPACN-methyl-2-nitro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
SMILESCNc1ccc(CN2CCN(C(C)C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H24N4O2/c1-12(2)18-8-6-17(7-9-18)11-13-4-5-14(16-3)15(10-13)19(20)21/h4-5,10,12,16H,6-9,11H2,1-3H3
InChIKeyROQUKONVFLNFFQ-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.16
Rot. Bonds5

About N-methyl-2-nitro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline

N-methyl-2-nitro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline (PubChem CID 62183827) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is N-methyl-2-nitro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline.

Molecular Properties

Compound NameN-methyl-2-nitro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
PubChem CID62183827
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC NameN-methyl-2-nitro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
SMILESCNc1ccc(CN2CCN(C(C)C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H24N4O2/c1-12(2)18-8-6-17(7-9-18)11-13-4-5-14(16-3)15(10-13)19(20)21/h4-5,10,12,16H,6-9,11H2,1-3H3
InChIKeyROQUKONVFLNFFQ-UHFFFAOYSA-N
XLogP2.16
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.16
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

4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-N-methyl-2-nitroaniline
CID 84593954
4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-N-methyl-2-nitroaniline
CID 79184018
4-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-2-nitroaniline
CID 166400942
N-methyl-2-nitro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline
CID 63633903
1-methyl-3-[[4-(methylamino)-3-nitrophenyl]methyl]imidazolidin-2-one
CID 62492393
N,N,4-trimethyl-1-[[4-(methylamino)-3-nitrophenyl]methyl]pyrrolidin-3-amine
CID 81464111
1-[[4-(methylamino)-3-nitrophenyl]methyl]pyrrolidine-3-carboxamide
CID 103881493
4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline
CID 62183054
4-methyl-1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidine-2,6-dione
CID 79497407
[2-nitro-4-(thiomorpholin-4-ylmethyl)phenyl]hydrazine
CID 62245555
N-methyl-4-[(3-methylmorpholin-4-yl)methyl]-2-nitroaniline
CID 62182937
N-[2-nitro-4-[(4-phenylpiperazin-1-yl)methyl]phenyl]acetamide
CID 11002720

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-nitro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline?
The IUPAC name of N-methyl-2-nitro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline (CID 62183827) is N-methyl-2-nitro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline.
What is the SMILES notation for N-methyl-2-nitro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline?
The canonical SMILES for N-methyl-2-nitro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline is CNc1ccc(CN2CCN(C(C)C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-nitro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline?
The InChIKey is ROQUKONVFLNFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2/c1-12(2)18-8-6-17(7-9-18)11-13-4-5-14(16-3)15(10-13)19(20)21/h4-5,10,12,16H,6-9,11H2,1-3H3.
What are the key properties of N-methyl-2-nitro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline?
N-methyl-2-nitro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline has a molecular weight of 292.38 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-nitro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline is sourced from PubChem (CID 62183827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).