1-(2-nitrophenyl)pentan-3-amine

C11H16N2O2 — CID 43370528

IUPAC1-(2-nitrophenyl)pentan-3-amine
SMILESCCC(N)CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O2/c1-2-10(12)8-7-9-5-3-4-6-11(9)13(14)15/h3-6,10H,2,7-8,12H2,1H3
InChIKeyARDAJVCECFVVLJ-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.26
Rot. Bonds5

About 1-(2-nitrophenyl)pentan-3-amine

1-(2-nitrophenyl)pentan-3-amine (PubChem CID 43370528) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1-(2-nitrophenyl)pentan-3-amine.

Molecular Properties

Compound Name1-(2-nitrophenyl)pentan-3-amine
PubChem CID43370528
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name1-(2-nitrophenyl)pentan-3-amine
SMILESCCC(N)CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O2/c1-2-10(12)8-7-9-5-3-4-6-11(9)13(14)15/h3-6,10H,2,7-8,12H2,1H3
InChIKeyARDAJVCECFVVLJ-UHFFFAOYSA-N
XLogP2.26
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.26
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'}

Analyze 1-(2-nitrophenyl)pentan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-(2-nitrophenyl)butan-2-amine
CID 93264337
1-(2-chlorophenyl)-4-(2-nitrophenyl)butan-2-amine
CID 65017978
1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]butan-2-amine
CID 66403859
4-methyl-3-[2-(2-nitrophenyl)ethyl]pentan-2-amine
CID 55146049
1,1,1-trifluoro-4-(2-nitrophenyl)butan-2-amine
CID 117047399
4-methyl-6-(2-nitrophenyl)hexan-3-ol
CID 55222317
1-(2-nitrophenyl)nonan-2-amine
CID 61078660
N,3-diethyl-5-(2-nitrophenyl)pentan-2-amine
CID 55219961
1-(4-chloro-3-methylpentyl)-2-nitrobenzene
CID 63062823
N-[2-(2-nitrophenyl)ethyl]pentan-3-amine
CID 55145860
6-(2-nitrophenyl)sulfonylhexan-3-amine
CID 106807781
6-(2-nitrophenyl)sulfinylhexan-3-amine
CID 106807986

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)pentan-3-amine?
The IUPAC name of 1-(2-nitrophenyl)pentan-3-amine (CID 43370528) is 1-(2-nitrophenyl)pentan-3-amine.
What is the SMILES notation for 1-(2-nitrophenyl)pentan-3-amine?
The canonical SMILES for 1-(2-nitrophenyl)pentan-3-amine is CCC(N)CCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-nitrophenyl)pentan-3-amine?
The InChIKey is ARDAJVCECFVVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-2-10(12)8-7-9-5-3-4-6-11(9)13(14)15/h3-6,10H,2,7-8,12H2,1H3.
What are the key properties of 1-(2-nitrophenyl)pentan-3-amine?
1-(2-nitrophenyl)pentan-3-amine has a molecular weight of 208.26 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)pentan-3-amine is sourced from PubChem (CID 43370528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).