N-[1-(4-methyl-3-nitrophenyl)ethyl]butan-2-amine

C13H20N2O2 — CID 43200679

IUPACN-[1-(4-methyl-3-nitrophenyl)ethyl]butan-2-amine
SMILESCCC(C)NC(C)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O2/c1-5-10(3)14-11(4)12-7-6-9(2)13(8-12)15(16)17/h6-8,10-11,14H,5H2,1-4H3
InChIKeyXIRVFAGKPDTBTJ-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.35
Rot. Bonds5

About N-[1-(4-methyl-3-nitrophenyl)ethyl]butan-2-amine

N-[1-(4-methyl-3-nitrophenyl)ethyl]butan-2-amine (PubChem CID 43200679) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is N-[1-(4-methyl-3-nitrophenyl)ethyl]butan-2-amine.

Molecular Properties

Compound NameN-[1-(4-methyl-3-nitrophenyl)ethyl]butan-2-amine
PubChem CID43200679
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC NameN-[1-(4-methyl-3-nitrophenyl)ethyl]butan-2-amine
SMILESCCC(C)NC(C)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O2/c1-5-10(3)14-11(4)12-7-6-9(2)13(8-12)15(16)17/h6-8,10-11,14H,5H2,1-4H3
InChIKeyXIRVFAGKPDTBTJ-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
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

(2R)-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butan-1-ol
CID 103922644
1-methoxy-N-[1-(4-methyl-3-nitrophenyl)ethyl]propan-2-amine
CID 43200931
4-methyl-2-[1-(4-methyl-3-nitrophenyl)ethylamino]pentan-1-ol
CID 61245821
3-methyl-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butanamide
CID 106344594
2-[1-(4-methyl-3-nitrophenyl)ethylamino]pentanoic acid
CID 65055608
1-cyclopropyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]ethanamine
CID 43533210
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile
CID 84598222
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetamide
CID 43200358
N-methoxy-1-(4-methyl-3-nitrophenyl)ethanamine
CID 82706496
1-(4-methyl-3-nitrophenyl)-N-[1-(5-methylthiophen-2-yl)ethyl]ethanamine
CID 61473036
1-(4-methyl-3-nitrophenyl)-N-[(1R)-1-thiophen-2-ylethyl]ethanamine
CID 81398487
CID 158735382
CID 158735382

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methyl-3-nitrophenyl)ethyl]butan-2-amine?
The IUPAC name of N-[1-(4-methyl-3-nitrophenyl)ethyl]butan-2-amine (CID 43200679) is N-[1-(4-methyl-3-nitrophenyl)ethyl]butan-2-amine.
What is the SMILES notation for N-[1-(4-methyl-3-nitrophenyl)ethyl]butan-2-amine?
The canonical SMILES for N-[1-(4-methyl-3-nitrophenyl)ethyl]butan-2-amine is CCC(C)NC(C)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(4-methyl-3-nitrophenyl)ethyl]butan-2-amine?
The InChIKey is XIRVFAGKPDTBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-5-10(3)14-11(4)12-7-6-9(2)13(8-12)15(16)17/h6-8,10-11,14H,5H2,1-4H3.
What are the key properties of N-[1-(4-methyl-3-nitrophenyl)ethyl]butan-2-amine?
N-[1-(4-methyl-3-nitrophenyl)ethyl]butan-2-amine has a molecular weight of 236.31 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methyl-3-nitrophenyl)ethyl]butan-2-amine is sourced from PubChem (CID 43200679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).