N-[(3-bromo-5-nitrophenyl)methyl]-1-thiophen-2-ylpropan-1-amine

C14H15BrN2O2S — CID 103350686

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-1-thiophen-2-ylpropan-1-amine
SMILESCCC(NCc1cc(Br)cc([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C14H15BrN2O2S/c1-2-13(14-4-3-5-20-14)16-9-10-6-11(15)8-12(7-10)17(18)19/h3-8,13,16H,2,9H2,1H3
InChIKeyIDOGXYYCLYQVRZ-UHFFFAOYSA-N
MW355.26 g/mol
LogP4.66
Rot. Bonds6

About N-[(3-bromo-5-nitrophenyl)methyl]-1-thiophen-2-ylpropan-1-amine

N-[(3-bromo-5-nitrophenyl)methyl]-1-thiophen-2-ylpropan-1-amine (PubChem CID 103350686) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]-1-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-1-thiophen-2-ylpropan-1-amine
PubChem CID103350686
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-1-thiophen-2-ylpropan-1-amine
SMILESCCC(NCc1cc(Br)cc([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C14H15BrN2O2S/c1-2-13(14-4-3-5-20-14)16-9-10-6-11(15)8-12(7-10)17(18)19/h3-8,13,16H,2,9H2,1H3
InChIKeyIDOGXYYCLYQVRZ-UHFFFAOYSA-N
XLogP4.66
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 54.66
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-bromo-5-fluorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 79710933
N-[(3,5-dichlorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 61057881
(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-phenylethanamine
CID 103350814
N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylethanamine
CID 103350576
N-[(3-bromo-5-nitrophenyl)methyl]-4-methylpentan-2-amine
CID 103350563
2,6-dimethoxy-4-[(1-thiophen-2-ylpropylamino)methyl]phenol
CID 61057517
2,6-difluoro-4-[(1-thiophen-2-ylpropylamino)methyl]phenol
CID 79831318
N-[(4-fluorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 43201345
N-[(3-bromo-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 103350684
(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 103350968
N-[(3-bromo-5-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 103350893
N-[(3-bromo-5-nitrophenyl)methyl]-2-ethylaniline
CID 103350508

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-1-thiophen-2-ylpropan-1-amine?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-1-thiophen-2-ylpropan-1-amine (CID 103350686) is N-[(3-bromo-5-nitrophenyl)methyl]-1-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-1-thiophen-2-ylpropan-1-amine?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-1-thiophen-2-ylpropan-1-amine is CCC(NCc1cc(Br)cc([N+](=O)[O-])c1)c1cccs1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-1-thiophen-2-ylpropan-1-amine?
The InChIKey is IDOGXYYCLYQVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-2-13(14-4-3-5-20-14)16-9-10-6-11(15)8-12(7-10)17(18)19/h3-8,13,16H,2,9H2,1H3.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-1-thiophen-2-ylpropan-1-amine?
N-[(3-bromo-5-nitrophenyl)methyl]-1-thiophen-2-ylpropan-1-amine has a molecular weight of 355.26 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-nitrophenyl)methyl]-1-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 103350686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).