N-[(2-chloro-6-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine

C14H18ClN3O2 — CID 63745980

IUPACN-[(2-chloro-6-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
SMILESO=[N+]([O-])c1cccc(Cl)c1CNC1CCN2CCCC12
InChIInChI=1S/C14H18ClN3O2/c15-11-3-1-4-13(18(19)20)10(11)9-16-12-6-8-17-7-2-5-14(12)17/h1,3-4,12,14,16H,2,5-9H2
InChIKeyYMAFVHSRXFMJME-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.57
Rot. Bonds4

About N-[(2-chloro-6-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine

N-[(2-chloro-6-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (PubChem CID 63745980) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is N-[(2-chloro-6-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
PubChem CID63745980
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC NameN-[(2-chloro-6-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
SMILESO=[N+]([O-])c1cccc(Cl)c1CNC1CCN2CCCC12
InChIInChI=1S/C14H18ClN3O2/c15-11-3-1-4-13(18(19)20)10(11)9-16-12-6-8-17-7-2-5-14(12)17/h1,3-4,12,14,16H,2,5-9H2
InChIKeyYMAFVHSRXFMJME-UHFFFAOYSA-N
XLogP2.57
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.57
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

N-[(2-chloro-6-nitrophenyl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 64908935
N-[(3-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 43752134
N-[(3-nitrophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 43694227
N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclobutylmethanamine
CID 63746985
N-[(2-chloro-6-nitrophenyl)methyl]-1-propylpiperidin-4-amine
CID 63745282
N-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 63746470
N-[(2-chloro-6-nitrophenyl)methyl]-2-cyclohexylethanamine
CID 63745632
N-[(2-chloro-6-nitrophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81038565
N-[(2-chloro-6-nitrophenyl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79358443
N-(2-methyl-3-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 63077089
N-(3-chloro-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 82863100
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (CID 63745980) is N-[(2-chloro-6-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine.
What is the SMILES notation for N-[(2-chloro-6-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The canonical SMILES for N-[(2-chloro-6-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine is O=[N+]([O-])c1cccc(Cl)c1CNC1CCN2CCCC12.
What is the InChIKey of N-[(2-chloro-6-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The InChIKey is YMAFVHSRXFMJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c15-11-3-1-4-13(18(19)20)10(11)9-16-12-6-8-17-7-2-5-14(12)17/h1,3-4,12,14,16H,2,5-9H2.
What are the key properties of N-[(2-chloro-6-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
N-[(2-chloro-6-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine has a molecular weight of 295.77 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine is sourced from PubChem (CID 63745980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).