N-(3-chloro-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine

C14H18ClN3O2 — CID 82863100

IUPACN-(3-chloro-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
SMILESO=[N+]([O-])c1ccc(NC2CCN3CCCCC23)cc1Cl
InChIInChI=1S/C14H18ClN3O2/c15-11-9-10(4-5-13(11)18(19)20)16-12-6-8-17-7-2-1-3-14(12)17/h4-5,9,12,14,16H,1-3,6-8H2
InChIKeyMEUHUQLIRYUJOE-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.29
Rot. Bonds3

About N-(3-chloro-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine

N-(3-chloro-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (PubChem CID 82863100) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is N-(3-chloro-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine.

Molecular Properties

Compound NameN-(3-chloro-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
PubChem CID82863100
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC NameN-(3-chloro-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
SMILESO=[N+]([O-])c1ccc(NC2CCN3CCCCC23)cc1Cl
InChIInChI=1S/C14H18ClN3O2/c15-11-9-10(4-5-13(11)18(19)20)16-12-6-8-17-7-2-1-3-14(12)17/h4-5,9,12,14,16H,1-3,6-8H2
InChIKeyMEUHUQLIRYUJOE-UHFFFAOYSA-N
XLogP3.29
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-nitrobenzonitrile
CID 115500258
5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-nitrobenzonitrile
CID 115500260
N-(4-bromo-3-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853920
N-(3,4-dichlorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853706
2-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
CID 62945893
3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-nitrobenzene-1,3-diamine
CID 80785942
3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80786350
6-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-nitropyridine-2,6-diamine
CID 79825880
N-(2-chloro-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853205
N-(2-methyl-3-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 63077089
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-chloro-2-nitrobenzamide
CID 94869858
3-chloro-N-(3-methylcyclobutyl)-4-nitroaniline
CID 103562261

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
The IUPAC name of N-(3-chloro-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (CID 82863100) is N-(3-chloro-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine.
What is the SMILES notation for N-(3-chloro-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
The canonical SMILES for N-(3-chloro-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine is O=[N+]([O-])c1ccc(NC2CCN3CCCCC23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
The InChIKey is MEUHUQLIRYUJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c15-11-9-10(4-5-13(11)18(19)20)16-12-6-8-17-7-2-1-3-14(12)17/h4-5,9,12,14,16H,1-3,6-8H2.
What are the key properties of N-(3-chloro-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
N-(3-chloro-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine has a molecular weight of 295.77 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine is sourced from PubChem (CID 82863100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).