5-bromo-2-nitro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]aniline

C14H20BrN3O2 — CID 65341682

IUPAC5-bromo-2-nitro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]aniline
SMILESCC(C)N1CCC(CNc2cc(Br)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H20BrN3O2/c1-10(2)17-6-5-11(9-17)8-16-13-7-12(15)3-4-14(13)18(19)20/h3-4,7,10-11,16H,5-6,8-9H2,1-2H3
InChIKeyNRSOBHMDPYJSRL-UHFFFAOYSA-N
MW342.24 g/mol
LogP3.50
Rot. Bonds5

About 5-bromo-2-nitro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]aniline

5-bromo-2-nitro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]aniline (PubChem CID 65341682) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is 5-bromo-2-nitro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-nitro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]aniline
PubChem CID65341682
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name5-bromo-2-nitro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]aniline
SMILESCC(C)N1CCC(CNc2cc(Br)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H20BrN3O2/c1-10(2)17-6-5-11(9-17)8-16-13-7-12(15)3-4-14(13)18(19)20/h3-4,7,10-11,16H,5-6,8-9H2,1-2H3
InChIKeyNRSOBHMDPYJSRL-UHFFFAOYSA-N
XLogP3.50
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 ≤ 53.50
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-bromo-N-(cyclopropylmethyl)-2-nitroaniline
CID 65341443
2-[4-[(5-bromo-2-nitroanilino)methyl]piperidin-1-yl]-N-tert-butylacetamide
CID 133368808
N-(4-bromo-2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43222294
5-bromo-2-methyl-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 61207007
4-bromo-2-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 61207385
1-(5-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 133388787
2,5-dibromo-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzamide
CID 114371851
5-chloro-N-[(1-methylpiperidin-3-yl)methyl]-2-nitroaniline
CID 62656010
N-(4-bromo-2-nitrophenyl)-1-propan-2-ylazepan-4-amine
CID 65073262
5-bromo-N-(2-methoxypropyl)-2-nitroaniline
CID 102699028
3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid
CID 82769887
3-[(1-methylpiperidin-3-yl)methylamino]-4-nitrobenzonitrile
CID 104713599

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-nitro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]aniline?
The IUPAC name of 5-bromo-2-nitro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]aniline (CID 65341682) is 5-bromo-2-nitro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]aniline.
What is the SMILES notation for 5-bromo-2-nitro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]aniline?
The canonical SMILES for 5-bromo-2-nitro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]aniline is CC(C)N1CCC(CNc2cc(Br)ccc2[N+](=O)[O-])C1.
What is the InChIKey of 5-bromo-2-nitro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]aniline?
The InChIKey is NRSOBHMDPYJSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-10(2)17-6-5-11(9-17)8-16-13-7-12(15)3-4-14(13)18(19)20/h3-4,7,10-11,16H,5-6,8-9H2,1-2H3.
What are the key properties of 5-bromo-2-nitro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]aniline?
5-bromo-2-nitro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]aniline has a molecular weight of 342.24 g/mol, XLogP of 3.50, 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-[(1-propan-2-ylpyrrolidin-3-yl)methyl]aniline is sourced from PubChem (CID 65341682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).