N-methyl-3-(2-methyl-4-nitrophenyl)pentan-2-amine

C13H20N2O2 — CID 63200824

IUPACN-methyl-3-(2-methyl-4-nitrophenyl)pentan-2-amine
SMILESCCC(c1ccc([N+](=O)[O-])cc1C)C(C)NC
InChIInChI=1S/C13H20N2O2/c1-5-12(10(3)14-4)13-7-6-11(15(16)17)8-9(13)2/h6-8,10,12,14H,5H2,1-4H3
InChIKeyIASGJHKBVPHIEV-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.00
Rot. Bonds5

About N-methyl-3-(2-methyl-4-nitrophenyl)pentan-2-amine

N-methyl-3-(2-methyl-4-nitrophenyl)pentan-2-amine (PubChem CID 63200824) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is N-methyl-3-(2-methyl-4-nitrophenyl)pentan-2-amine.

Molecular Properties

Compound NameN-methyl-3-(2-methyl-4-nitrophenyl)pentan-2-amine
PubChem CID63200824
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC NameN-methyl-3-(2-methyl-4-nitrophenyl)pentan-2-amine
SMILESCCC(c1ccc([N+](=O)[O-])cc1C)C(C)NC
InChIInChI=1S/C13H20N2O2/c1-5-12(10(3)14-4)13-7-6-11(15(16)17)8-9(13)2/h6-8,10,12,14H,5H2,1-4H3
InChIKeyIASGJHKBVPHIEV-UHFFFAOYSA-N
XLogP3.00
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-(2-bromo-4-nitrophenyl)-N-methylpentan-2-amine
CID 63200584
N-ethyl-3-(2-iodo-4-nitrophenyl)pentan-2-amine
CID 66095362
N-ethyl-3-(2-fluoro-4-nitrophenyl)pentan-2-amine
CID 55162012
N-methyl-3-(6-nitroquinolin-2-yl)pentan-2-amine
CID 63200183
2-(2-hydroxypentan-3-yl)-5-nitrobenzonitrile
CID 115501745
2-chloro-1-(2-chloropentan-3-yl)-4-nitrobenzene
CID 63202945
3-(2-chloro-4-nitrophenyl)pentan-2-ol
CID 55162265
3-(2-fluoro-4-nitrophenyl)pentan-2-ol
CID 63201531
N-methyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63348649
ethyl 2,3-dihydroxy-3-(2-methyl-4-nitrophenyl)propanoate
CID 171866574
N-chloro-2-methyl-4-nitroaniline
CID 134879883
ethane;1-methyl-4-nitro-2-propan-2-ylbenzene
CID 143798410

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(2-methyl-4-nitrophenyl)pentan-2-amine?
The IUPAC name of N-methyl-3-(2-methyl-4-nitrophenyl)pentan-2-amine (CID 63200824) is N-methyl-3-(2-methyl-4-nitrophenyl)pentan-2-amine.
What is the SMILES notation for N-methyl-3-(2-methyl-4-nitrophenyl)pentan-2-amine?
The canonical SMILES for N-methyl-3-(2-methyl-4-nitrophenyl)pentan-2-amine is CCC(c1ccc([N+](=O)[O-])cc1C)C(C)NC.
What is the InChIKey of N-methyl-3-(2-methyl-4-nitrophenyl)pentan-2-amine?
The InChIKey is IASGJHKBVPHIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-5-12(10(3)14-4)13-7-6-11(15(16)17)8-9(13)2/h6-8,10,12,14H,5H2,1-4H3.
What are the key properties of N-methyl-3-(2-methyl-4-nitrophenyl)pentan-2-amine?
N-methyl-3-(2-methyl-4-nitrophenyl)pentan-2-amine has a molecular weight of 236.31 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(2-methyl-4-nitrophenyl)pentan-2-amine is sourced from PubChem (CID 63200824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).