N,N-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitroaniline

C16H26N4O2 — CID 170862646

IUPACN,N-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitroaniline
SMILESCN1CCN(CCCc2ccc(N(C)C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H26N4O2/c1-17(2)15-7-6-14(13-16(15)20(21)22)5-4-8-19-11-9-18(3)10-12-19/h6-7,13H,4-5,8-12H2,1-3H3
InChIKeyQQHCTSWIZRMHAW-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.84
Rot. Bonds6

About N,N-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitroaniline

N,N-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitroaniline (PubChem CID 170862646) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is N,N-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitroaniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitroaniline
PubChem CID170862646
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC NameN,N-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitroaniline
SMILESCN1CCN(CCCc2ccc(N(C)C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H26N4O2/c1-17(2)15-7-6-14(13-16(15)20(21)22)5-4-8-19-11-9-18(3)10-12-19/h6-7,13H,4-5,8-12H2,1-3H3
InChIKeyQQHCTSWIZRMHAW-UHFFFAOYSA-N
XLogP1.84
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.84
H-Bond Donors ≤ 50
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-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]morpholine
CID 170863085
4-(3-aminopropyl)-N,N-dimethyl-2-nitroaniline
CID 170867494
1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine
CID 170862685
N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9280563
4-[[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]diazenyl]-N,N-dioctylaniline
CID 165365332
[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methanol
CID 28963539
1-methyl-4-[3-[3-[3-(4-methylpiperazin-1-yl)propyl]-5-nitronaphthalen-2-yl]propyl]piperazine
CID 170862787
N,N-dimethyl-2-(3-morpholin-4-ylpropyl)-4-nitroaniline
CID 170869990
1-[3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]propyl]-4-methylpiperazine
CID 170863483
N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-2-pyrrolidin-1-ylethanamine
CID 63207497
4-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
CID 170862464
1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine
CID 28964294

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitroaniline?
The IUPAC name of N,N-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitroaniline (CID 170862646) is N,N-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitroaniline.
What is the SMILES notation for N,N-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitroaniline?
The canonical SMILES for N,N-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitroaniline is CN1CCN(CCCc2ccc(N(C)C)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of N,N-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitroaniline?
The InChIKey is QQHCTSWIZRMHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-17(2)15-7-6-14(13-16(15)20(21)22)5-4-8-19-11-9-18(3)10-12-19/h6-7,13H,4-5,8-12H2,1-3H3.
What are the key properties of N,N-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitroaniline?
N,N-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitroaniline has a molecular weight of 306.41 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitroaniline is sourced from PubChem (CID 170862646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).