N-ethyl-3-(2-iodo-4-nitrophenyl)pentan-2-amine

C13H19IN2O2 — CID 66095362

IUPACN-ethyl-3-(2-iodo-4-nitrophenyl)pentan-2-amine
SMILESCCNC(C)C(CC)c1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C13H19IN2O2/c1-4-11(9(3)15-5-2)12-7-6-10(16(17)18)8-13(12)14/h6-9,11,15H,4-5H2,1-3H3
InChIKeyGYQQSIKJUHHNAW-UHFFFAOYSA-N
MW362.21 g/mol
LogP3.69
Rot. Bonds6

About N-ethyl-3-(2-iodo-4-nitrophenyl)pentan-2-amine

N-ethyl-3-(2-iodo-4-nitrophenyl)pentan-2-amine (PubChem CID 66095362) has the molecular formula C13H19IN2O2 and a molecular weight of 362.21 g/mol. Its IUPAC name is N-ethyl-3-(2-iodo-4-nitrophenyl)pentan-2-amine.

Molecular Properties

Compound NameN-ethyl-3-(2-iodo-4-nitrophenyl)pentan-2-amine
PubChem CID66095362
Molecular FormulaC13H19IN2O2
Molecular Weight362.21 g/mol
Exact Mass362.05
IUPAC NameN-ethyl-3-(2-iodo-4-nitrophenyl)pentan-2-amine
SMILESCCNC(C)C(CC)c1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C13H19IN2O2/c1-4-11(9(3)15-5-2)12-7-6-10(16(17)18)8-13(12)14/h6-9,11,15H,4-5H2,1-3H3
InChIKeyGYQQSIKJUHHNAW-UHFFFAOYSA-N
XLogP3.69
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-3-(2-fluoro-4-nitrophenyl)pentan-2-amine
CID 55162012
N-ethyl-3-(5-fluoro-4-iodo-2-nitrophenyl)pentan-2-amine
CID 66101301
N-methyl-3-(2-methyl-4-nitrophenyl)pentan-2-amine
CID 63200824
3-(2-bromo-4-nitrophenyl)-N-methylpentan-2-amine
CID 63200584
N-ethyl-1-(2-iodo-4-nitrophenyl)butan-2-amine
CID 66094131
N-ethyl-3-(3-methylsulfonyl-2-nitrophenyl)pentan-2-amine
CID 82000301
1-bromo-1-(2-iodo-4-nitrophenyl)propan-2-one
CID 131279922
2-chloro-1-(2-chloropentan-3-yl)-4-nitrobenzene
CID 63202945
dimethyl 2-(2-iodo-4-nitrophenyl)propanedioate
CID 6710418
4-(2,4-dinitrophenyl)-N-ethyl-3-methylbutan-2-amine
CID 66222011
2-(2-iodo-4-nitrophenyl)pentanoic acid
CID 104572013
3-(2-chloro-4-nitrophenyl)pentan-2-ol
CID 55162265

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(2-iodo-4-nitrophenyl)pentan-2-amine?
The IUPAC name of N-ethyl-3-(2-iodo-4-nitrophenyl)pentan-2-amine (CID 66095362) is N-ethyl-3-(2-iodo-4-nitrophenyl)pentan-2-amine.
What is the SMILES notation for N-ethyl-3-(2-iodo-4-nitrophenyl)pentan-2-amine?
The canonical SMILES for N-ethyl-3-(2-iodo-4-nitrophenyl)pentan-2-amine is CCNC(C)C(CC)c1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of N-ethyl-3-(2-iodo-4-nitrophenyl)pentan-2-amine?
The InChIKey is GYQQSIKJUHHNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN2O2/c1-4-11(9(3)15-5-2)12-7-6-10(16(17)18)8-13(12)14/h6-9,11,15H,4-5H2,1-3H3.
What are the key properties of N-ethyl-3-(2-iodo-4-nitrophenyl)pentan-2-amine?
N-ethyl-3-(2-iodo-4-nitrophenyl)pentan-2-amine has a molecular weight of 362.21 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(2-iodo-4-nitrophenyl)pentan-2-amine is sourced from PubChem (CID 66095362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).