N-[1-(3-chlorothiophen-2-yl)-2-(2-nitrophenyl)ethyl]propan-1-amine

C15H17ClN2O2S — CID 80644819

IUPACN-[1-(3-chlorothiophen-2-yl)-2-(2-nitrophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccccc1[N+](=O)[O-])c1sccc1Cl
InChIInChI=1S/C15H17ClN2O2S/c1-2-8-17-13(15-12(16)7-9-21-15)10-11-5-3-4-6-14(11)18(19)20/h3-7,9,13,17H,2,8,10H2,1H3
InChIKeyOFBQWYWAJGTQMV-UHFFFAOYSA-N
MW324.83 g/mol
LogP4.59
Rot. Bonds7

About N-[1-(3-chlorothiophen-2-yl)-2-(2-nitrophenyl)ethyl]propan-1-amine

N-[1-(3-chlorothiophen-2-yl)-2-(2-nitrophenyl)ethyl]propan-1-amine (PubChem CID 80644819) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is N-[1-(3-chlorothiophen-2-yl)-2-(2-nitrophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-chlorothiophen-2-yl)-2-(2-nitrophenyl)ethyl]propan-1-amine
PubChem CID80644819
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC NameN-[1-(3-chlorothiophen-2-yl)-2-(2-nitrophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccccc1[N+](=O)[O-])c1sccc1Cl
InChIInChI=1S/C15H17ClN2O2S/c1-2-8-17-13(15-12(16)7-9-21-15)10-11-5-3-4-6-14(11)18(19)20/h3-7,9,13,17H,2,8,10H2,1H3
InChIKeyOFBQWYWAJGTQMV-UHFFFAOYSA-N
XLogP4.59
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 54.59
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-[1-(5-chlorothiophen-2-yl)-2-(2-nitrophenyl)ethyl]propan-1-amine
CID 62277457
N-[1-(3-bromothiophen-2-yl)-2-(2-chlorophenyl)ethyl]propan-1-amine
CID 63798111
2-(2-chlorophenyl)-1-(3-chlorothiophen-2-yl)-N-ethylethanamine
CID 80529053
N-[2-(4-bromo-2-chlorophenyl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 105037954
N-[1-(3-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)ethyl]propan-1-amine
CID 80529432
N-[1-(3-chlorothiophen-2-yl)-2-thiophen-3-ylethyl]propan-1-amine
CID 80645193
2-amino-N-[1-(3-methylthiophen-2-yl)-2-(2-nitrophenyl)ethyl]butanamide
CID 57258848
1-(2-chlorophenyl)-N-methyl-2-(2-nitrophenyl)ethanamine
CID 12909659
N-[1-(3-chlorothiophen-2-yl)-2-(4-methoxyphenyl)ethyl]propan-1-amine
CID 80529320
N-ethyl-2-(2-nitrophenyl)-1-phenylethanamine
CID 12915155
N-[1-(3-chlorothiophen-2-yl)-2-ethylsulfanylethyl]propan-1-amine
CID 107359767
1-(3-chlorothiophen-2-yl)-N-propylpent-3-yn-1-amine
CID 115819887

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorothiophen-2-yl)-2-(2-nitrophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(3-chlorothiophen-2-yl)-2-(2-nitrophenyl)ethyl]propan-1-amine (CID 80644819) is N-[1-(3-chlorothiophen-2-yl)-2-(2-nitrophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-chlorothiophen-2-yl)-2-(2-nitrophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-chlorothiophen-2-yl)-2-(2-nitrophenyl)ethyl]propan-1-amine is CCCNC(Cc1ccccc1[N+](=O)[O-])c1sccc1Cl.
What is the InChIKey of N-[1-(3-chlorothiophen-2-yl)-2-(2-nitrophenyl)ethyl]propan-1-amine?
The InChIKey is OFBQWYWAJGTQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c1-2-8-17-13(15-12(16)7-9-21-15)10-11-5-3-4-6-14(11)18(19)20/h3-7,9,13,17H,2,8,10H2,1H3.
What are the key properties of N-[1-(3-chlorothiophen-2-yl)-2-(2-nitrophenyl)ethyl]propan-1-amine?
N-[1-(3-chlorothiophen-2-yl)-2-(2-nitrophenyl)ethyl]propan-1-amine has a molecular weight of 324.83 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorothiophen-2-yl)-2-(2-nitrophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 80644819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).