5-bromo-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline

C14H20BrN3O2 — CID 106619071

IUPAC5-bromo-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline
SMILESCC(C)N(CC1CCCN1)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20BrN3O2/c1-10(2)17(9-12-4-3-7-16-12)14-8-11(15)5-6-13(14)18(19)20/h5-6,8,10,12,16H,3-4,7,9H2,1-2H3
InChIKeyFNJQEHUHMYZQDI-UHFFFAOYSA-N
MW342.24 g/mol
LogP3.32
Rot. Bonds5

About 5-bromo-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline

5-bromo-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline (PubChem CID 106619071) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is 5-bromo-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline.

Molecular Properties

Compound Name5-bromo-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline
PubChem CID106619071
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name5-bromo-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline
SMILESCC(C)N(CC1CCCN1)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20BrN3O2/c1-10(2)17(9-12-4-3-7-16-12)14-8-11(15)5-6-13(14)18(19)20/h5-6,8,10,12,16H,3-4,7,9H2,1-2H3
InChIKeyFNJQEHUHMYZQDI-UHFFFAOYSA-N
XLogP3.32
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 53.32
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

2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619014
5-bromo-2-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline
CID 106643222
5-bromo-4-fluoro-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619089
4-bromo-2-[piperidin-2-ylmethyl(propan-2-yl)amino]benzamide
CID 106641422
2-methyl-4-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylaniline
CID 106641300
4-methyl-N-(2-methylpropyl)-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106620616
4-bromo-2-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79538410
5-chloro-N-ethyl-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619287
5-methoxy-2-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619608
5-chloro-2-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline
CID 106643084
(2S)-2-[(4-bromo-2-nitrophenoxy)methyl]pyrrolidine
CID 94406471
5-fluoro-N-methyl-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106642153

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline?
The IUPAC name of 5-bromo-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline (CID 106619071) is 5-bromo-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline.
What is the SMILES notation for 5-bromo-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline?
The canonical SMILES for 5-bromo-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline is CC(C)N(CC1CCCN1)c1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline?
The InChIKey is FNJQEHUHMYZQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-10(2)17(9-12-4-3-7-16-12)14-8-11(15)5-6-13(14)18(19)20/h5-6,8,10,12,16H,3-4,7,9H2,1-2H3.
What are the key properties of 5-bromo-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline?
5-bromo-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline has a molecular weight of 342.24 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline is sourced from PubChem (CID 106619071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).