N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-nitroaniline

C14H19N3O2 — CID 10515564

IUPACN-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCC23CCCN2CCC3)cc1
InChIInChI=1S/C14H19N3O2/c18-17(19)13-5-3-12(4-6-13)15-11-14-7-1-9-16(14)10-2-8-14/h3-6,15H,1-2,7-11H2
InChIKeyBYVMKFYJDXNOCV-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.64
Rot. Bonds4

About N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-nitroaniline

N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-nitroaniline (PubChem CID 10515564) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-nitroaniline.

Molecular Properties

Compound NameN-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-nitroaniline
PubChem CID10515564
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC NameN-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCC23CCCN2CCC3)cc1
InChIInChI=1S/C14H19N3O2/c18-17(19)13-5-3-12(4-6-13)15-11-14-7-1-9-16(14)10-2-8-14/h3-6,15H,1-2,7-11H2
InChIKeyBYVMKFYJDXNOCV-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
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

1-[(4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433296
4-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 22048125
2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzonitrile
CID 10490308
8-(nitromethyl)-1,2,3,5,6,7-hexahydropyrrolizine;hydrochloride
CID 14749486
[1-(4-nitroanilino)cyclopentyl]methanol
CID 59683301
N-[2-(3-methylimidazolidin-1-yl)ethyl]-4-nitroaniline
CID 59919167
4-(difluoromethylsulfonyl)-N-[(4-piperidin-1-yloxan-4-yl)methyl]aniline
CID 133345973
4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline
CID 58794858
N-ethyl-4-[2-(4-nitrophenyl)hydrazinyl]aniline
CID 142912922
[1-(4-nitroanilino)cyclohexyl]methanol
CID 62520982
6-methyl-5-nitro-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]pyridin-2-amine
CID 84588427
2-[1-(4-nitroanilino)cyclobutyl]acetic acid
CID 79845223

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-nitroaniline?
The IUPAC name of N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-nitroaniline (CID 10515564) is N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-nitroaniline.
What is the SMILES notation for N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-nitroaniline?
The canonical SMILES for N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-nitroaniline is O=[N+]([O-])c1ccc(NCC23CCCN2CCC3)cc1.
What is the InChIKey of N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-nitroaniline?
The InChIKey is BYVMKFYJDXNOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c18-17(19)13-5-3-12(4-6-13)15-11-14-7-1-9-16(14)10-2-8-14/h3-6,15H,1-2,7-11H2.
What are the key properties of N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-nitroaniline?
N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-nitroaniline has a molecular weight of 261.32 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-nitroaniline is sourced from PubChem (CID 10515564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).