N-ethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine

C12H19N3O2 — CID 115553819

IUPACN-ethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine
SMILESCCNCCCNc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O2/c1-3-13-8-5-9-14-12-10(2)6-4-7-11(12)15(16)17/h4,6-7,13-14H,3,5,8-9H2,1-2H3
InChIKeyLGZRSYRIZQQPIK-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.31
Rot. Bonds7

About N-ethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine

N-ethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine (PubChem CID 115553819) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is N-ethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN-ethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine
PubChem CID115553819
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC NameN-ethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine
SMILESCCNCCCNc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O2/c1-3-13-8-5-9-14-12-10(2)6-4-7-11(12)15(16)17/h4,6-7,13-14H,3,5,8-9H2,1-2H3
InChIKeyLGZRSYRIZQQPIK-UHFFFAOYSA-N
XLogP2.31
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-methoxypentyl)-2-methyl-6-nitroaniline
CID 113230154
N-(2-butoxyethyl)-2-methyl-6-nitroaniline
CID 78918456
1-(2-methyl-6-nitroanilino)pentan-3-ol
CID 115702028
N-(2-cyclopropylethyl)-2-methyl-6-nitroaniline
CID 79033691
N-[2-(2-methyl-6-nitroanilino)ethyl]methanesulfonamide
CID 78918376
2-[3-(ethylamino)propylamino]-3-methylbenzonitrile
CID 107111346
N-(2-methyl-6-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 78918366
N-(3-benzylsulfonylpropyl)-2-methyl-6-nitroaniline
CID 99584576
2-methyl-N-(2-methylbutyl)-6-nitroaniline
CID 115551443
2-methyl-6-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 78918375
2-methyl-N-(3-methylsulfinylbutyl)-6-nitroaniline
CID 115715738
N-(2-ethylhexyl)-2-methyl-6-nitroaniline
CID 107816446

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine?
The IUPAC name of N-ethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine (CID 115553819) is N-ethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine.
What is the SMILES notation for N-ethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine?
The canonical SMILES for N-ethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine is CCNCCCNc1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine?
The InChIKey is LGZRSYRIZQQPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-3-13-8-5-9-14-12-10(2)6-4-7-11(12)15(16)17/h4,6-7,13-14H,3,5,8-9H2,1-2H3.
What are the key properties of N-ethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine?
N-ethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine has a molecular weight of 237.30 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine is sourced from PubChem (CID 115553819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).