N-[1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethyl]propan-1-amine

C15H17BrN2O3 — CID 62498590

IUPACN-[1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1
InChIInChI=1S/C15H17BrN2O3/c1-3-8-17-10(2)14-6-7-15(21-14)12-5-4-11(18(19)20)9-13(12)16/h4-7,9-10,17H,3,8H2,1-2H3
InChIKeyYCHNNVRCDFBDKL-UHFFFAOYSA-N
MW353.22 g/mol
LogP4.68
Rot. Bonds6

About N-[1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethyl]propan-1-amine

N-[1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethyl]propan-1-amine (PubChem CID 62498590) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is N-[1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethyl]propan-1-amine
PubChem CID62498590
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC NameN-[1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1
InChIInChI=1S/C15H17BrN2O3/c1-3-8-17-10(2)14-6-7-15(21-14)12-5-4-11(18(19)20)9-13(12)16/h4-7,9-10,17H,3,8H2,1-2H3
InChIKeyYCHNNVRCDFBDKL-UHFFFAOYSA-N
XLogP4.68
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 54.68
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

1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-methylpropan-1-amine
CID 62633275
N-ethyl-1-[5-(2-fluoro-4-nitrophenyl)furan-2-yl]ethanamine
CID 62499240
N-[1-[5-(2,4-dimethylphenyl)furan-2-yl]ethyl]propan-1-amine
CID 62499557
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
3-(2-bromo-4-nitrophenyl)-4-methyl-N-propylpentan-2-amine
CID 63197434
N-[1-[5-(2-chloro-4-methylphenyl)furan-2-yl]ethyl]propan-1-amine
CID 63398504
1-(5-bromofuran-2-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 104652865
3-[(2-bromo-4-nitrophenyl)methyl]-N-propylpentan-2-amine
CID 60999532
5-(2-bromo-4-nitrophenyl)furan-2-carbonyl chloride
CID 23009302
N-[1-[5-(3-bromo-5-methylphenyl)furan-2-yl]ethyl]propan-1-amine
CID 107577114
1-[5-(2-bromophenyl)furan-2-yl]-N-ethylethanamine
CID 62500358

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethyl]propan-1-amine (CID 62498590) is N-[1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethyl]propan-1-amine is CCCNC(C)c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1.
What is the InChIKey of N-[1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethyl]propan-1-amine?
The InChIKey is YCHNNVRCDFBDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-3-8-17-10(2)14-6-7-15(21-14)12-5-4-11(18(19)20)9-13(12)16/h4-7,9-10,17H,3,8H2,1-2H3.
What are the key properties of N-[1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethyl]propan-1-amine?
N-[1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethyl]propan-1-amine has a molecular weight of 353.22 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethyl]propan-1-amine is sourced from PubChem (CID 62498590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).