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

C15H17ClN2O2S — CID 78998840

IUPACN-[(5-chloro-2-nitrophenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine
SMILESCC(C)(CNCc1cc(Cl)ccc1[N+](=O)[O-])c1cccs1
InChIInChI=1S/C15H17ClN2O2S/c1-15(2,14-4-3-7-21-14)10-17-9-11-8-12(16)5-6-13(11)18(19)20/h3-8,17H,9-10H2,1-2H3
InChIKeyKXNOVSBMHWFHHB-UHFFFAOYSA-N
MW324.83 g/mol
LogP4.38
Rot. Bonds6

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

N-[(5-chloro-2-nitrophenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine (PubChem CID 78998840) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is N-[(5-chloro-2-nitrophenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-nitrophenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine
PubChem CID78998840
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC NameN-[(5-chloro-2-nitrophenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine
SMILESCC(C)(CNCc1cc(Cl)ccc1[N+](=O)[O-])c1cccs1
InChIInChI=1S/C15H17ClN2O2S/c1-15(2,14-4-3-7-21-14)10-17-9-11-8-12(16)5-6-13(11)18(19)20/h3-8,17H,9-10H2,1-2H3
InChIKeyKXNOVSBMHWFHHB-UHFFFAOYSA-N
XLogP4.38
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 54.38
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-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine
CID 114842503
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 78998749
N-[(2-chloro-4-nitrophenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine
CID 80526561
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-thiophen-2-ylpropan-1-amine
CID 78963644
N-[(5-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)methanamine
CID 78998966
1-(5-chloro-2-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 78998635
1-[(2-chloro-5-nitrophenyl)methylamino]-2-thiophen-2-ylpropan-2-ol
CID 111440574
N-tert-butyl-3-[(5-chloro-2-nitrophenyl)methylamino]propanamide
CID 115642689
N-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine
CID 115670389
6-N-(2-methyl-2-thiophen-2-ylpropyl)-3-nitropyridine-2,6-diamine
CID 80528406
N-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpentan-3-amine
CID 79580653
N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103461195

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine?
The IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine (CID 78998840) is N-[(5-chloro-2-nitrophenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for N-[(5-chloro-2-nitrophenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine?
The canonical SMILES for N-[(5-chloro-2-nitrophenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine is CC(C)(CNCc1cc(Cl)ccc1[N+](=O)[O-])c1cccs1.
What is the InChIKey of N-[(5-chloro-2-nitrophenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine?
The InChIKey is KXNOVSBMHWFHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c1-15(2,14-4-3-7-21-14)10-17-9-11-8-12(16)5-6-13(11)18(19)20/h3-8,17H,9-10H2,1-2H3.
What are the key properties of N-[(5-chloro-2-nitrophenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine?
N-[(5-chloro-2-nitrophenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine has a molecular weight of 324.83 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-nitrophenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 78998840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).