N-[(4-chloro-3-nitrophenyl)methyl]-2-ethylsulfinylethanamine

C11H15ClN2O3S — CID 115627146

IUPACN-[(4-chloro-3-nitrophenyl)methyl]-2-ethylsulfinylethanamine
SMILESCCS(=O)CCNCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15ClN2O3S/c1-2-18(17)6-5-13-8-9-3-4-10(12)11(7-9)14(15)16/h3-4,7,13H,2,5-6,8H2,1H3
InChIKeyUKOPLPJTPIOKTC-UHFFFAOYSA-N
MW290.77 g/mol
LogP2.11
Rot. Bonds7

About N-[(4-chloro-3-nitrophenyl)methyl]-2-ethylsulfinylethanamine

N-[(4-chloro-3-nitrophenyl)methyl]-2-ethylsulfinylethanamine (PubChem CID 115627146) has the molecular formula C11H15ClN2O3S and a molecular weight of 290.77 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methyl]-2-ethylsulfinylethanamine.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methyl]-2-ethylsulfinylethanamine
PubChem CID115627146
Molecular FormulaC11H15ClN2O3S
Molecular Weight290.77 g/mol
Exact Mass290.05
IUPAC NameN-[(4-chloro-3-nitrophenyl)methyl]-2-ethylsulfinylethanamine
SMILESCCS(=O)CCNCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15ClN2O3S/c1-2-18(17)6-5-13-8-9-3-4-10(12)11(7-9)14(15)16/h3-4,7,13H,2,5-6,8H2,1H3
InChIKeyUKOPLPJTPIOKTC-UHFFFAOYSA-N
XLogP2.11
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylpropan-1-amine
CID 114248129
N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylsulfinylethanamine
CID 115632389
5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol
CID 82364708
methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate
CID 113335370
2-ethylsulfinyl-N-[(2-nitrophenyl)methyl]ethanamine
CID 115632377
N-[(4-chloro-3-nitrophenyl)methyl]-2-pyridin-4-ylethanamine
CID 81002179
N-tert-butyl-3-[(4-chloro-3-nitrophenyl)methylamino]propanamide
CID 115615824
1-(4-chloro-3-nitrophenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 115280467
N-[(4-chloro-3-nitrophenyl)methyl]-2-(3-methylbutoxy)ethanamine
CID 78916610
5-chloro-N-(2-ethylsulfinylethyl)-2-nitroaniline
CID 113494881
1-[(4-chloro-3-nitrophenyl)methylamino]pentan-2-ol
CID 111118834
N-[(4-chloro-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 103603591

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-2-ethylsulfinylethanamine?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-2-ethylsulfinylethanamine (CID 115627146) is N-[(4-chloro-3-nitrophenyl)methyl]-2-ethylsulfinylethanamine.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methyl]-2-ethylsulfinylethanamine?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methyl]-2-ethylsulfinylethanamine is CCS(=O)CCNCc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methyl]-2-ethylsulfinylethanamine?
The InChIKey is UKOPLPJTPIOKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3S/c1-2-18(17)6-5-13-8-9-3-4-10(12)11(7-9)14(15)16/h3-4,7,13H,2,5-6,8H2,1H3.
What are the key properties of N-[(4-chloro-3-nitrophenyl)methyl]-2-ethylsulfinylethanamine?
N-[(4-chloro-3-nitrophenyl)methyl]-2-ethylsulfinylethanamine has a molecular weight of 290.77 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)methyl]-2-ethylsulfinylethanamine is sourced from PubChem (CID 115627146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).