N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylsulfinylethanamine

C11H15ClN2O3S — CID 115632389

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-2-ethylsulfinylethanamine
SMILESCCS(=O)CCNCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H15ClN2O3S/c1-2-18(17)6-5-13-8-9-7-10(14(15)16)3-4-11(9)12/h3-4,7,13H,2,5-6,8H2,1H3
InChIKeyNOTTWWQRZZDHAI-UHFFFAOYSA-N
MW290.77 g/mol
LogP2.11
Rot. Bonds7

About N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylsulfinylethanamine

N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylsulfinylethanamine (PubChem CID 115632389) has the molecular formula C11H15ClN2O3S and a molecular weight of 290.77 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylsulfinylethanamine.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-2-ethylsulfinylethanamine
PubChem CID115632389
Molecular FormulaC11H15ClN2O3S
Molecular Weight290.77 g/mol
Exact Mass290.05
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-2-ethylsulfinylethanamine
SMILESCCS(=O)CCNCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H15ClN2O3S/c1-2-18(17)6-5-13-8-9-7-10(14(15)16)3-4-11(9)12/h3-4,7,13H,2,5-6,8H2,1H3
InChIKeyNOTTWWQRZZDHAI-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-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
N-[(4-chloro-3-nitrophenyl)methyl]-2-ethylsulfinylethanamine
CID 115627146
N-[(2-chloro-5-nitrophenyl)methyl]-5-methylhexan-1-amine
CID 115324584
2-ethylsulfinyl-N-[(2-nitrophenyl)methyl]ethanamine
CID 115632377
1-N-[(2-chloro-5-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43462316
5-[(2-chloro-5-nitrophenyl)methylamino]pentanamide
CID 106233326
N-[(2-chloro-5-nitrophenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43462346
N-[(2-chloro-5-nitrophenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 62312822
1-(2-chloro-5-nitrophenyl)-N-ethoxymethanamine
CID 78993353
N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylaniline
CID 43462286
N-[(2-chloro-5-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 43462250
N-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexylethanamine
CID 63448659

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylsulfinylethanamine?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylsulfinylethanamine (CID 115632389) is N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylsulfinylethanamine.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylsulfinylethanamine?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylsulfinylethanamine is CCS(=O)CCNCc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylsulfinylethanamine?
The InChIKey is NOTTWWQRZZDHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3S/c1-2-18(17)6-5-13-8-9-7-10(14(15)16)3-4-11(9)12/h3-4,7,13H,2,5-6,8H2,1H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylsulfinylethanamine?
N-[(2-chloro-5-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-[(2-chloro-5-nitrophenyl)methyl]-2-ethylsulfinylethanamine is sourced from PubChem (CID 115632389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).