N,N,N'-trimethyl-N'-[[3-nitro-2-(propylamino)phenyl]methyl]ethane-1,2-diamine

C15H26N4O2 — CID 107351328

IUPACN,N,N'-trimethyl-N'-[[3-nitro-2-(propylamino)phenyl]methyl]ethane-1,2-diamine
SMILESCCCNc1c(CN(C)CCN(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H26N4O2/c1-5-9-16-15-13(7-6-8-14(15)19(20)21)12-18(4)11-10-17(2)3/h6-8,16H,5,9-12H2,1-4H3
InChIKeyZZOBDENQTNXFKS-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.41
Rot. Bonds9

About N,N,N'-trimethyl-N'-[[3-nitro-2-(propylamino)phenyl]methyl]ethane-1,2-diamine

N,N,N'-trimethyl-N'-[[3-nitro-2-(propylamino)phenyl]methyl]ethane-1,2-diamine (PubChem CID 107351328) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is N,N,N'-trimethyl-N'-[[3-nitro-2-(propylamino)phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N,N'-trimethyl-N'-[[3-nitro-2-(propylamino)phenyl]methyl]ethane-1,2-diamine
PubChem CID107351328
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC NameN,N,N'-trimethyl-N'-[[3-nitro-2-(propylamino)phenyl]methyl]ethane-1,2-diamine
SMILESCCCNc1c(CN(C)CCN(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H26N4O2/c1-5-9-16-15-13(7-6-8-14(15)19(20)21)12-18(4)11-10-17(2)3/h6-8,16H,5,9-12H2,1-4H3
InChIKeyZZOBDENQTNXFKS-UHFFFAOYSA-N
XLogP2.41
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.41
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

2-[[cyclopentyl(methyl)amino]methyl]-6-nitro-N-propylaniline
CID 107350798
2-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline
CID 107351125
N-ethyl-2-[[2-methoxyethyl(methyl)amino]methyl]-6-nitroaniline
CID 107351162
2-(methoxymethyl)-6-nitro-N-propylaniline
CID 107352092
2-[[cyclopropylmethyl(ethyl)amino]methyl]-6-nitro-N-propylaniline
CID 107351347
4-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]butan-2-ol
CID 107351567
N-ethyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-6-nitroaniline
CID 107350917
2-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]acetamide
CID 107350837
2-(butoxymethyl)-6-nitro-N-propylaniline
CID 107352305
1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-2,5-dione
CID 107351735
1-(2-hydrazinyl-3-nitrophenyl)-N,N-dimethylmethanamine
CID 107353006
2-[(dipropylamino)methyl]-N-methyl-6-nitroaniline
CID 107350713

Frequently Asked Questions

What is the IUPAC name of N,N,N'-trimethyl-N'-[[3-nitro-2-(propylamino)phenyl]methyl]ethane-1,2-diamine?
The IUPAC name of N,N,N'-trimethyl-N'-[[3-nitro-2-(propylamino)phenyl]methyl]ethane-1,2-diamine (CID 107351328) is N,N,N'-trimethyl-N'-[[3-nitro-2-(propylamino)phenyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N,N'-trimethyl-N'-[[3-nitro-2-(propylamino)phenyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N,N,N'-trimethyl-N'-[[3-nitro-2-(propylamino)phenyl]methyl]ethane-1,2-diamine is CCCNc1c(CN(C)CCN(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of N,N,N'-trimethyl-N'-[[3-nitro-2-(propylamino)phenyl]methyl]ethane-1,2-diamine?
The InChIKey is ZZOBDENQTNXFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2/c1-5-9-16-15-13(7-6-8-14(15)19(20)21)12-18(4)11-10-17(2)3/h6-8,16H,5,9-12H2,1-4H3.
What are the key properties of N,N,N'-trimethyl-N'-[[3-nitro-2-(propylamino)phenyl]methyl]ethane-1,2-diamine?
N,N,N'-trimethyl-N'-[[3-nitro-2-(propylamino)phenyl]methyl]ethane-1,2-diamine has a molecular weight of 294.40 g/mol, XLogP of 2.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N'-trimethyl-N'-[[3-nitro-2-(propylamino)phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 107351328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).