2-iodo-4-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline

C14H20IN3O2 — CID 66092862

IUPAC2-iodo-4-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline
SMILESCC(CN1CCCCC1)Nc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C14H20IN3O2/c1-11(10-17-7-3-2-4-8-17)16-14-6-5-12(18(19)20)9-13(14)15/h5-6,9,11,16H,2-4,7-8,10H2,1H3
InChIKeyISFBEBQGXQLCRP-UHFFFAOYSA-N
MW389.24 g/mol
LogP3.49
Rot. Bonds5

About 2-iodo-4-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline

2-iodo-4-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline (PubChem CID 66092862) has the molecular formula C14H20IN3O2 and a molecular weight of 389.24 g/mol. Its IUPAC name is 2-iodo-4-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline.

Molecular Properties

Compound Name2-iodo-4-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline
PubChem CID66092862
Molecular FormulaC14H20IN3O2
Molecular Weight389.24 g/mol
Exact Mass389.06
IUPAC Name2-iodo-4-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline
SMILESCC(CN1CCCCC1)Nc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C14H20IN3O2/c1-11(10-17-7-3-2-4-8-17)16-14-6-5-12(18(19)20)9-13(14)15/h5-6,9,11,16H,2-4,7-8,10H2,1H3
InChIKeyISFBEBQGXQLCRP-UHFFFAOYSA-N
XLogP3.49
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-N-(2-iodo-4-nitrophenyl)propane-1,2-diamine
CID 66093085
2-iodo-N-(4-methylpentan-2-yl)-4-nitroaniline
CID 66093267
2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline
CID 61020092
6-nitro-N-(1-piperidin-1-ylpropan-2-yl)quinolin-2-amine
CID 133273649
3-nitro-4-(1-piperidin-1-ylpropan-2-ylamino)benzaldehyde
CID 83105128
2-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline
CID 60967018
2-iodo-N-(4-methoxybutan-2-yl)-4-nitroaniline
CID 66094726
N-[1-(4-nitrophenyl)ethyl]-1-piperidin-1-ylpropan-2-amine
CID 43749027
2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-5-nitroaniline
CID 62590870
3-(2-iodo-4-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 106158863
2-nitro-3-N-(1-piperidin-1-ylpropan-2-yl)benzene-1,3-diamine
CID 80802240
3-bromo-5-nitro-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridin-2-amine
CID 79534792

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline?
The IUPAC name of 2-iodo-4-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline (CID 66092862) is 2-iodo-4-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline.
What is the SMILES notation for 2-iodo-4-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline?
The canonical SMILES for 2-iodo-4-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline is CC(CN1CCCCC1)Nc1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of 2-iodo-4-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline?
The InChIKey is ISFBEBQGXQLCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20IN3O2/c1-11(10-17-7-3-2-4-8-17)16-14-6-5-12(18(19)20)9-13(14)15/h5-6,9,11,16H,2-4,7-8,10H2,1H3.
What are the key properties of 2-iodo-4-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline?
2-iodo-4-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline has a molecular weight of 389.24 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline is sourced from PubChem (CID 66092862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).