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

C11H16N2O2 — CID 65019651

IUPAC1-(3-nitrophenyl)pentan-2-amine
SMILESCCCC(N)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O2/c1-2-4-10(12)7-9-5-3-6-11(8-9)13(14)15/h3,5-6,8,10H,2,4,7,12H2,1H3
InChIKeyOKVKEHFHVYFFBH-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.26
Rot. Bonds5

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

1-(3-nitrophenyl)pentan-2-amine (PubChem CID 65019651) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1-(3-nitrophenyl)pentan-2-amine.

Molecular Properties

Compound Name1-(3-nitrophenyl)pentan-2-amine
PubChem CID65019651
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name1-(3-nitrophenyl)pentan-2-amine
SMILESCCCC(N)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O2/c1-2-4-10(12)7-9-5-3-6-11(8-9)13(14)15/h3,5-6,8,10H,2,4,7,12H2,1H3
InChIKeyOKVKEHFHVYFFBH-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'}

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Related Compounds

1-(3-nitrophenyl)propan-2-amine;hydrochloride
CID 22461228
1-amino-2-(3-nitrophenyl)ethanol
CID 67570704
1-(3-fluoro-5-nitrophenyl)pentan-2-amine
CID 112649483
1-chloro-2-(3-nitrophenyl)ethanamine;hydrochloride
CID 70459689
1-(3-nitrophenyl)butan-1-amine
CID 43200371
ethyl 2-chloro-3-(3-nitrophenyl)propanoate
CID 4162177
1-(2-chloro-4-nitrophenyl)pentan-2-amine
CID 63196335
N-[(3-nitrophenyl)methyl]pentan-2-amine
CID 43179524
(2S)-1-(3-methoxyphenyl)pentan-2-amine
CID 89063549
2-methyl-1-(3-nitrophenyl)pentan-1-amine
CID 107886414
2-methyl-1-(3-nitrophenyl)propan-2-amine
CID 65015484
1-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-amine
CID 63196886

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)pentan-2-amine?
The IUPAC name of 1-(3-nitrophenyl)pentan-2-amine (CID 65019651) is 1-(3-nitrophenyl)pentan-2-amine.
What is the SMILES notation for 1-(3-nitrophenyl)pentan-2-amine?
The canonical SMILES for 1-(3-nitrophenyl)pentan-2-amine is CCCC(N)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)pentan-2-amine?
The InChIKey is OKVKEHFHVYFFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-2-4-10(12)7-9-5-3-6-11(8-9)13(14)15/h3,5-6,8,10H,2,4,7,12H2,1H3.
What are the key properties of 1-(3-nitrophenyl)pentan-2-amine?
1-(3-nitrophenyl)pentan-2-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-(3-nitrophenyl)pentan-2-amine is sourced from PubChem (CID 65019651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).