N-(5-methoxypentyl)-2-methyl-6-nitroaniline

C13H20N2O3 — CID 113230154

IUPACN-(5-methoxypentyl)-2-methyl-6-nitroaniline
SMILESCOCCCCCNc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-11-7-6-8-12(15(16)17)13(11)14-9-4-3-5-10-18-2/h6-8,14H,3-5,9-10H2,1-2H3
InChIKeyYCAKEHHFAXNKII-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.13
Rot. Bonds8

About N-(5-methoxypentyl)-2-methyl-6-nitroaniline

N-(5-methoxypentyl)-2-methyl-6-nitroaniline (PubChem CID 113230154) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is N-(5-methoxypentyl)-2-methyl-6-nitroaniline.

Molecular Properties

Compound NameN-(5-methoxypentyl)-2-methyl-6-nitroaniline
PubChem CID113230154
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC NameN-(5-methoxypentyl)-2-methyl-6-nitroaniline
SMILESCOCCCCCNc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-11-7-6-8-12(15(16)17)13(11)14-9-4-3-5-10-18-2/h6-8,14H,3-5,9-10H2,1-2H3
InChIKeyYCAKEHHFAXNKII-UHFFFAOYSA-N
XLogP3.13
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.13
H-Bond Donors ≤ 51
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

2-chloro-N-(3-methoxypropyl)-6-nitroaniline
CID 62084770
N-ethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine
CID 115553819
N-(2-butoxyethyl)-2-methyl-6-nitroaniline
CID 78918456
2-(4-methoxybutylamino)-3-methylbenzoic acid
CID 107111955
N-(2-cyclopropylethyl)-2-methyl-6-nitroaniline
CID 79033691
N-[2-(2-methyl-6-nitroanilino)ethyl]methanesulfonamide
CID 78918376
N-(2-methyl-6-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 78918366
methyl 2-[3-(2-methoxyethoxy)propylamino]-3-nitrobenzoate
CID 127266744
N-(3-benzylsulfonylpropyl)-2-methyl-6-nitroaniline
CID 99584576
2-methyl-6-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 78918375
1-(2-methyl-6-nitroanilino)pentan-3-ol
CID 115702028
2-chloro-6-nitro-N-octylaniline
CID 115569026

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxypentyl)-2-methyl-6-nitroaniline?
The IUPAC name of N-(5-methoxypentyl)-2-methyl-6-nitroaniline (CID 113230154) is N-(5-methoxypentyl)-2-methyl-6-nitroaniline.
What is the SMILES notation for N-(5-methoxypentyl)-2-methyl-6-nitroaniline?
The canonical SMILES for N-(5-methoxypentyl)-2-methyl-6-nitroaniline is COCCCCCNc1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of N-(5-methoxypentyl)-2-methyl-6-nitroaniline?
The InChIKey is YCAKEHHFAXNKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-11-7-6-8-12(15(16)17)13(11)14-9-4-3-5-10-18-2/h6-8,14H,3-5,9-10H2,1-2H3.
What are the key properties of N-(5-methoxypentyl)-2-methyl-6-nitroaniline?
N-(5-methoxypentyl)-2-methyl-6-nitroaniline has a molecular weight of 252.31 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxypentyl)-2-methyl-6-nitroaniline is sourced from PubChem (CID 113230154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).