N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine

C14H15BrN2O2S — CID 61474161

IUPACN-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
SMILESCC(Cc1ccsc1)NCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H15BrN2O2S/c1-10(6-11-4-5-20-9-11)16-8-12-2-3-13(17(18)19)7-14(12)15/h2-5,7,9-10,16H,6,8H2,1H3
InChIKeyZUSVFCJJLSJJST-UHFFFAOYSA-N
MW355.26 g/mol
LogP4.14
Rot. Bonds6

About N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine

N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine (PubChem CID 61474161) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
PubChem CID61474161
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC NameN-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
SMILESCC(Cc1ccsc1)NCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H15BrN2O2S/c1-10(6-11-4-5-20-9-11)16-8-12-2-3-13(17(18)19)7-14(12)15/h2-5,7,9-10,16H,6,8H2,1H3
InChIKeyZUSVFCJJLSJJST-UHFFFAOYSA-N
XLogP4.14
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 ≤ 54.14
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-[(2-methoxy-5-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61474040
N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine
CID 63248220
N-[(2-bromo-4-fluorophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 54953234
3-bromo-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyridin-2-amine
CID 79534973
(2R)-N-[(5-nitrothiophen-3-yl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 94202076
2-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline
CID 43742266
N-[(2-bromo-5-methoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 65323547
2-(difluoromethyl)-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
CID 63736320
2-[(2-bromo-4-nitrophenyl)methylamino]-N,N-dimethylpropanamide
CID 61464382
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61224119
N-[2-(2-bromo-4-nitrophenyl)ethyl]-2-methylpropan-1-amine
CID 55085491
(2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039906

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine?
The IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine (CID 61474161) is N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine.
What is the SMILES notation for N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine?
The canonical SMILES for N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine is CC(Cc1ccsc1)NCc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine?
The InChIKey is ZUSVFCJJLSJJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-10(6-11-4-5-20-9-11)16-8-12-2-3-13(17(18)19)7-14(12)15/h2-5,7,9-10,16H,6,8H2,1H3.
What are the key properties of N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine?
N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine has a molecular weight of 355.26 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine is sourced from PubChem (CID 61474161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).