2-cyclopropyl-N-(4-iodo-2-nitrophenyl)oxan-4-amine

C14H17IN2O3 — CID 133473641

IUPAC2-cyclopropyl-N-(4-iodo-2-nitrophenyl)oxan-4-amine
SMILESO=[N+]([O-])c1cc(I)ccc1NC1CCOC(C2CC2)C1
InChIInChI=1S/C14H17IN2O3/c15-10-3-4-12(13(7-10)17(18)19)16-11-5-6-20-14(8-11)9-1-2-9/h3-4,7,9,11,14,16H,1-2,5-6,8H2
InChIKeyFMIIGDBCHXJPMR-UHFFFAOYSA-N
MW388.21 g/mol
LogP3.57
Rot. Bonds4

About 2-cyclopropyl-N-(4-iodo-2-nitrophenyl)oxan-4-amine

2-cyclopropyl-N-(4-iodo-2-nitrophenyl)oxan-4-amine (PubChem CID 133473641) has the molecular formula C14H17IN2O3 and a molecular weight of 388.21 g/mol. Its IUPAC name is 2-cyclopropyl-N-(4-iodo-2-nitrophenyl)oxan-4-amine.

Molecular Properties

Compound Name2-cyclopropyl-N-(4-iodo-2-nitrophenyl)oxan-4-amine
PubChem CID133473641
Molecular FormulaC14H17IN2O3
Molecular Weight388.21 g/mol
Exact Mass388.03
IUPAC Name2-cyclopropyl-N-(4-iodo-2-nitrophenyl)oxan-4-amine
SMILESO=[N+]([O-])c1cc(I)ccc1NC1CCOC(C2CC2)C1
InChIInChI=1S/C14H17IN2O3/c15-10-3-4-12(13(7-10)17(18)19)16-11-5-6-20-14(8-11)9-1-2-9/h3-4,7,9,11,14,16H,1-2,5-6,8H2
InChIKeyFMIIGDBCHXJPMR-UHFFFAOYSA-N
XLogP3.57
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 53.57
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

4-[(2-cyclopropyloxan-4-yl)amino]-N-methyl-3-nitrobenzamide
CID 133473610
N-cyclobutyl-4-iodo-2-nitroaniline
CID 63713876
[4-[(2-cyclopropyloxan-4-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133473731
N-(4-iodo-2-nitrophenyl)pyrrolidin-3-amine
CID 66081891
N-(4-iodo-2-nitrophenyl)-1-methylpyrrolidin-3-amine
CID 66065475
N-[(2S,4S)-2-cyclopropyloxan-4-yl]-4-hydroxy-3-nitrobenzamide
CID 99703380
1-ethyl-N-(4-iodo-2-nitrophenyl)piperidin-4-amine
CID 60970857
3-bromo-N-(2-cyclopropyloxan-4-yl)-5-nitropyridin-4-amine
CID 133473697
N-cyclopropyl-5-iodo-2-nitroaniline
CID 129089634
N-(2-cyclopropyloxan-4-yl)-2-methyl-6-nitroquinolin-4-amine
CID 133473539
4-[(4-morpholin-2-ylcyclohexyl)amino]-3-nitrobenzenesulfonamide
CID 174673473
N-(2-cyclopropyloxan-4-yl)-3-methyl-5-nitropyridin-2-amine
CID 133473587

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-(4-iodo-2-nitrophenyl)oxan-4-amine?
The IUPAC name of 2-cyclopropyl-N-(4-iodo-2-nitrophenyl)oxan-4-amine (CID 133473641) is 2-cyclopropyl-N-(4-iodo-2-nitrophenyl)oxan-4-amine.
What is the SMILES notation for 2-cyclopropyl-N-(4-iodo-2-nitrophenyl)oxan-4-amine?
The canonical SMILES for 2-cyclopropyl-N-(4-iodo-2-nitrophenyl)oxan-4-amine is O=[N+]([O-])c1cc(I)ccc1NC1CCOC(C2CC2)C1.
What is the InChIKey of 2-cyclopropyl-N-(4-iodo-2-nitrophenyl)oxan-4-amine?
The InChIKey is FMIIGDBCHXJPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O3/c15-10-3-4-12(13(7-10)17(18)19)16-11-5-6-20-14(8-11)9-1-2-9/h3-4,7,9,11,14,16H,1-2,5-6,8H2.
What are the key properties of 2-cyclopropyl-N-(4-iodo-2-nitrophenyl)oxan-4-amine?
2-cyclopropyl-N-(4-iodo-2-nitrophenyl)oxan-4-amine has a molecular weight of 388.21 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-(4-iodo-2-nitrophenyl)oxan-4-amine is sourced from PubChem (CID 133473641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).