N-[(5-chlorothiophen-2-yl)-(5-nitrofuran-2-yl)methyl]propan-1-amine

C12H13ClN2O3S — CID 43496935

IUPACN-[(5-chlorothiophen-2-yl)-(5-nitrofuran-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc([N+](=O)[O-])o1)c1ccc(Cl)s1
InChIInChI=1S/C12H13ClN2O3S/c1-2-7-14-12(9-4-5-10(13)19-9)8-3-6-11(18-8)15(16)17/h3-6,12,14H,2,7H2,1H3
InChIKeyIKZIIOXFLJUYAR-UHFFFAOYSA-N
MW300.77 g/mol
LogP3.99
Rot. Bonds6

About N-[(5-chlorothiophen-2-yl)-(5-nitrofuran-2-yl)methyl]propan-1-amine

N-[(5-chlorothiophen-2-yl)-(5-nitrofuran-2-yl)methyl]propan-1-amine (PubChem CID 43496935) has the molecular formula C12H13ClN2O3S and a molecular weight of 300.77 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)-(5-nitrofuran-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)-(5-nitrofuran-2-yl)methyl]propan-1-amine
PubChem CID43496935
Molecular FormulaC12H13ClN2O3S
Molecular Weight300.77 g/mol
Exact Mass300.03
IUPAC NameN-[(5-chlorothiophen-2-yl)-(5-nitrofuran-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc([N+](=O)[O-])o1)c1ccc(Cl)s1
InChIInChI=1S/C12H13ClN2O3S/c1-2-7-14-12(9-4-5-10(13)19-9)8-3-6-11(18-8)15(16)17/h3-6,12,14H,2,7H2,1H3
InChIKeyIKZIIOXFLJUYAR-UHFFFAOYSA-N
XLogP3.99
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 53.99
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'}

Analyze N-[(5-chlorothiophen-2-yl)-(5-nitrofuran-2-yl)methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5-methylthiophen-2-yl)-(5-nitrofuran-2-yl)methyl]ethanamine
CID 43488090
2-[chloro-(5-chlorothiophen-2-yl)methyl]-5-nitrofuran
CID 61084993
N-[(7-bromo-1-benzofuran-2-yl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine
CID 105173567
N-[(5-chlorothiophen-2-yl)-(5-fluoro-1-benzofuran-2-yl)methyl]propan-1-amine
CID 105045996
N-[1-(5-chlorothiophen-2-yl)-2-(2-nitrophenyl)ethyl]propan-1-amine
CID 62277457
N-[2-(3-chlorophenyl)-1-(5-nitrofuran-2-yl)ethyl]propan-1-amine
CID 62504794
4-[(5-chlorothiophen-2-yl)-(propylamino)methyl]-N,N-dimethylaniline
CID 105173433
N-[(5-chlorothiophen-2-yl)-(cyclopenten-1-yl)methyl]propan-1-amine
CID 62276494
N-[(5-chlorothiophen-2-yl)-(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine
CID 102649361
N-[(5-chlorothiophen-2-yl)-(4-propylthiadiazol-5-yl)methyl]propan-1-amine
CID 105173463
N-[(5-chlorothiophen-2-yl)-(5-methyl-3-pyridinyl)methyl]propan-1-amine
CID 105022772
N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]octan-1-amine
CID 115566785

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)-(5-nitrofuran-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)-(5-nitrofuran-2-yl)methyl]propan-1-amine (CID 43496935) is N-[(5-chlorothiophen-2-yl)-(5-nitrofuran-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)-(5-nitrofuran-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)-(5-nitrofuran-2-yl)methyl]propan-1-amine is CCCNC(c1ccc([N+](=O)[O-])o1)c1ccc(Cl)s1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)-(5-nitrofuran-2-yl)methyl]propan-1-amine?
The InChIKey is IKZIIOXFLJUYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3S/c1-2-7-14-12(9-4-5-10(13)19-9)8-3-6-11(18-8)15(16)17/h3-6,12,14H,2,7H2,1H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)-(5-nitrofuran-2-yl)methyl]propan-1-amine?
N-[(5-chlorothiophen-2-yl)-(5-nitrofuran-2-yl)methyl]propan-1-amine has a molecular weight of 300.77 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)-(5-nitrofuran-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 43496935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).