N-[(4-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine

C12H16N2O2S — CID 103647770

IUPACN-[(4-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine
SMILESC=CCSCCNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O2S/c1-2-8-17-9-7-13-10-11-3-5-12(6-4-11)14(15)16/h2-6,13H,1,7-10H2
InChIKeyPZTPCCMDQVDGAR-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.60
Rot. Bonds8

About N-[(4-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine

N-[(4-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine (PubChem CID 103647770) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-[(4-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine.

Molecular Properties

Compound NameN-[(4-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine
PubChem CID103647770
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameN-[(4-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine
SMILESC=CCSCCNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O2S/c1-2-8-17-9-7-13-10-11-3-5-12(6-4-11)14(15)16/h2-6,13H,1,7-10H2
InChIKeyPZTPCCMDQVDGAR-UHFFFAOYSA-N
XLogP2.60
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(3-fluoro-5-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 106427380
3-[2-[(4-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649131
N-[(4-ethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615239
4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile;hydrochloride
CID 115615190
N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 57030248
5-methylsulfanyl-N-[(4-nitrophenyl)methyl]pentan-1-amine
CID 104923073
N-[(4-nitrophenyl)methyl]but-3-yn-1-amine
CID 63656454
2-prop-2-enylsulfanyl-N-(thiophen-3-ylmethyl)ethanamine
CID 103647779
N'-(4-nitrophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethane-1,2-diamine
CID 4717853
N',N'-dimethyl-N-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 4721334
2-methyl-N-[(4-nitrophenyl)methyl]prop-2-en-1-amine
CID 62331333
N-[(4-fluoro-3-methylphenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647661

Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine?
The IUPAC name of N-[(4-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine (CID 103647770) is N-[(4-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine.
What is the SMILES notation for N-[(4-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine?
The canonical SMILES for N-[(4-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine is C=CCSCCNCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine?
The InChIKey is PZTPCCMDQVDGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-2-8-17-9-7-13-10-11-3-5-12(6-4-11)14(15)16/h2-6,13H,1,7-10H2.
What are the key properties of N-[(4-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine?
N-[(4-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine has a molecular weight of 252.34 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine is sourced from PubChem (CID 103647770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).