4-bromo-N-(1-morpholin-4-ylpropan-2-yl)-2-nitroaniline

C13H18BrN3O3 — CID 60964780

IUPAC4-bromo-N-(1-morpholin-4-ylpropan-2-yl)-2-nitroaniline
SMILESCC(CN1CCOCC1)Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrN3O3/c1-10(9-16-4-6-20-7-5-16)15-12-3-2-11(14)8-13(12)17(18)19/h2-3,8,10,15H,4-7,9H2,1H3
InChIKeyNMKDWYNMMHMSHC-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.49
Rot. Bonds5

About 4-bromo-N-(1-morpholin-4-ylpropan-2-yl)-2-nitroaniline

4-bromo-N-(1-morpholin-4-ylpropan-2-yl)-2-nitroaniline (PubChem CID 60964780) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is 4-bromo-N-(1-morpholin-4-ylpropan-2-yl)-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-(1-morpholin-4-ylpropan-2-yl)-2-nitroaniline
PubChem CID60964780
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Name4-bromo-N-(1-morpholin-4-ylpropan-2-yl)-2-nitroaniline
SMILESCC(CN1CCOCC1)Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrN3O3/c1-10(9-16-4-6-20-7-5-16)15-12-3-2-11(14)8-13(12)17(18)19/h2-3,8,10,15H,4-7,9H2,1H3
InChIKeyNMKDWYNMMHMSHC-UHFFFAOYSA-N
XLogP2.49
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-bromo-2-nitrophenyl)-2-morpholin-4-ylacetamide
CID 2960367
3-nitro-4-(1-piperidin-1-ylpropan-2-ylamino)benzaldehyde
CID 83105128
4-bromo-N-(1-ethylsulfonylpropan-2-yl)-2-nitroaniline
CID 115625334
4-bromo-N-(2,6-dimethylheptan-4-yl)-2-nitroaniline
CID 43746544
4-bromo-2-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide
CID 114902945
[4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133309723
(2S)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329270
(2R)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329271
2-N-(4-bromo-2-nitrophenyl)-3-methylbutane-1,2-diamine
CID 65192181
4-N-(4-bromo-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 43082229
4-bromo-N-[1-(1-ethylpiperidin-3-yl)ethyl]-2-nitroaniline
CID 43746560
4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386169

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-morpholin-4-ylpropan-2-yl)-2-nitroaniline?
The IUPAC name of 4-bromo-N-(1-morpholin-4-ylpropan-2-yl)-2-nitroaniline (CID 60964780) is 4-bromo-N-(1-morpholin-4-ylpropan-2-yl)-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-(1-morpholin-4-ylpropan-2-yl)-2-nitroaniline?
The canonical SMILES for 4-bromo-N-(1-morpholin-4-ylpropan-2-yl)-2-nitroaniline is CC(CN1CCOCC1)Nc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-N-(1-morpholin-4-ylpropan-2-yl)-2-nitroaniline?
The InChIKey is NMKDWYNMMHMSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-10(9-16-4-6-20-7-5-16)15-12-3-2-11(14)8-13(12)17(18)19/h2-3,8,10,15H,4-7,9H2,1H3.
What are the key properties of 4-bromo-N-(1-morpholin-4-ylpropan-2-yl)-2-nitroaniline?
4-bromo-N-(1-morpholin-4-ylpropan-2-yl)-2-nitroaniline has a molecular weight of 344.21 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-morpholin-4-ylpropan-2-yl)-2-nitroaniline is sourced from PubChem (CID 60964780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).