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

C14H19N3O2 — CID 43752134

IUPACN-[(3-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
SMILESO=[N+]([O-])c1cccc(CNC2CCN3CCCC23)c1
InChIInChI=1S/C14H19N3O2/c18-17(19)12-4-1-3-11(9-12)10-15-13-6-8-16-7-2-5-14(13)16/h1,3-4,9,13-15H,2,5-8,10H2
InChIKeyIPHDTIDYCOBVRR-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.92
Rot. Bonds4

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

N-[(3-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (PubChem CID 43752134) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
PubChem CID43752134
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC NameN-[(3-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
SMILESO=[N+]([O-])c1cccc(CNC2CCN3CCCC23)c1
InChIInChI=1S/C14H19N3O2/c18-17(19)12-4-1-3-11(9-12)10-15-13-6-8-16-7-2-5-14(13)16/h1,3-4,9,13-15H,2,5-8,10H2
InChIKeyIPHDTIDYCOBVRR-UHFFFAOYSA-N
XLogP1.92
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.92
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-[(3-nitrophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 43694227
1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040610
3-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]phenol
CID 43752315
2-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 62367003
N-[(2-chloro-6-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 63745980
N-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid
CID 17367766
N-(2-chloro-5-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853205
N-[(3-nitrophenyl)methyl]piperidin-3-amine
CID 55083688
2-cyclopropyl-N-[(3-nitrophenyl)methyl]oxolan-3-amine
CID 103864594
N-[(3,4-dichlorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 43752203
1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine
CID 17159259
N-(pyridin-3-ylmethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 43752244

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The IUPAC name of N-[(3-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (CID 43752134) is N-[(3-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The canonical SMILES for N-[(3-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine is O=[N+]([O-])c1cccc(CNC2CCN3CCCC23)c1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The InChIKey is IPHDTIDYCOBVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c18-17(19)12-4-1-3-11(9-12)10-15-13-6-8-16-7-2-5-14(13)16/h1,3-4,9,13-15H,2,5-8,10H2.
What are the key properties of N-[(3-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
N-[(3-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine has a molecular weight of 261.32 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine is sourced from PubChem (CID 43752134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).