N-methyl-1-(2-methyl-6-nitrophenyl)pentan-2-amine

C13H20N2O2 — CID 115554130

IUPACN-methyl-1-(2-methyl-6-nitrophenyl)pentan-2-amine
SMILESCCCC(Cc1c(C)cccc1[N+](=O)[O-])NC
InChIInChI=1S/C13H20N2O2/c1-4-6-11(14-3)9-12-10(2)7-5-8-13(12)15(16)17/h5,7-8,11,14H,4,6,9H2,1-3H3
InChIKeyLOAKWTPQIZKEQG-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.83
Rot. Bonds6

About N-methyl-1-(2-methyl-6-nitrophenyl)pentan-2-amine

N-methyl-1-(2-methyl-6-nitrophenyl)pentan-2-amine (PubChem CID 115554130) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is N-methyl-1-(2-methyl-6-nitrophenyl)pentan-2-amine.

Molecular Properties

Compound NameN-methyl-1-(2-methyl-6-nitrophenyl)pentan-2-amine
PubChem CID115554130
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC NameN-methyl-1-(2-methyl-6-nitrophenyl)pentan-2-amine
SMILESCCCC(Cc1c(C)cccc1[N+](=O)[O-])NC
InChIInChI=1S/C13H20N2O2/c1-4-6-11(14-3)9-12-10(2)7-5-8-13(12)15(16)17/h5,7-8,11,14H,4,6,9H2,1-3H3
InChIKeyLOAKWTPQIZKEQG-UHFFFAOYSA-N
XLogP2.83
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.83
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

1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine
CID 115554126
1-cyclopropyl-N-methyl-2-(2-methyl-6-nitrophenyl)ethanamine
CID 115554145
N-ethyl-3,3-dimethyl-1-(2-methyl-6-nitrophenyl)butan-2-amine
CID 115554122
3-methyl-1-(2-methyl-6-nitrophenyl)butan-2-ol
CID 115554163
1-(2,4-dinitrophenyl)-N-methylpentan-2-amine
CID 63199546
methyl 2-chloro-3-(2-methyl-6-nitrophenyl)propanoate
CID 83194876
2-(2-chloro-2-cyclopropylethyl)-1-methyl-3-nitrobenzene
CID 115554188
N-methyl-1-(4-methylsulfonyl-2-nitrophenyl)pentan-2-amine
CID 63199545
N,5-dimethyl-1-(2-nitrophenyl)hexan-2-amine
CID 61078044
N-methyl-1-(5-nitropyrimidin-2-yl)pentan-2-amine
CID 63199835
4-ethoxy-N-methyl-1-(2-nitrophenyl)butan-2-amine
CID 61078393
N-methyl-1-(2-nitrophenyl)-3-propylhexan-2-amine
CID 82987313

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2-methyl-6-nitrophenyl)pentan-2-amine?
The IUPAC name of N-methyl-1-(2-methyl-6-nitrophenyl)pentan-2-amine (CID 115554130) is N-methyl-1-(2-methyl-6-nitrophenyl)pentan-2-amine.
What is the SMILES notation for N-methyl-1-(2-methyl-6-nitrophenyl)pentan-2-amine?
The canonical SMILES for N-methyl-1-(2-methyl-6-nitrophenyl)pentan-2-amine is CCCC(Cc1c(C)cccc1[N+](=O)[O-])NC.
What is the InChIKey of N-methyl-1-(2-methyl-6-nitrophenyl)pentan-2-amine?
The InChIKey is LOAKWTPQIZKEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-4-6-11(14-3)9-12-10(2)7-5-8-13(12)15(16)17/h5,7-8,11,14H,4,6,9H2,1-3H3.
What are the key properties of N-methyl-1-(2-methyl-6-nitrophenyl)pentan-2-amine?
N-methyl-1-(2-methyl-6-nitrophenyl)pentan-2-amine has a molecular weight of 236.31 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2-methyl-6-nitrophenyl)pentan-2-amine is sourced from PubChem (CID 115554130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).