1-(4-nitrophenyl)-N-(thiolan-3-ylmethyl)ethanamine

C13H18N2O2S — CID 107295342

IUPAC1-(4-nitrophenyl)-N-(thiolan-3-ylmethyl)ethanamine
SMILESCC(NCC1CCSC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O2S/c1-10(14-8-11-6-7-18-9-11)12-2-4-13(5-3-12)15(16)17/h2-5,10-11,14H,6-9H2,1H3
InChIKeyBCCJYDJPDQTCJQ-UHFFFAOYSA-N
MW266.37 g/mol
LogP3.00
Rot. Bonds5

About 1-(4-nitrophenyl)-N-(thiolan-3-ylmethyl)ethanamine

1-(4-nitrophenyl)-N-(thiolan-3-ylmethyl)ethanamine (PubChem CID 107295342) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-N-(thiolan-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(4-nitrophenyl)-N-(thiolan-3-ylmethyl)ethanamine
PubChem CID107295342
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name1-(4-nitrophenyl)-N-(thiolan-3-ylmethyl)ethanamine
SMILESCC(NCC1CCSC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O2S/c1-10(14-8-11-6-7-18-9-11)12-2-4-13(5-3-12)15(16)17/h2-5,10-11,14H,6-9H2,1H3
InChIKeyBCCJYDJPDQTCJQ-UHFFFAOYSA-N
XLogP3.00
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 53.00
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

1-(4-methylsulfonylphenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107165823
(1R)-1-(4-fluorophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107132261
3-[[1-(4-nitrophenyl)ethylamino]methyl]cyclopentan-1-ol
CID 103271362
1-(4-nitrophenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80596058
N-[1-(4-nitrophenyl)ethyl]cyclopropanamine
CID 43297230
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-nitrophenyl)ethanamine
CID 60816936
1-(4-methylphenyl)-N-(thian-4-ylmethyl)ethanamine
CID 115720001
N,N-dimethyl-4-[1-(thian-4-ylmethylamino)ethyl]aniline
CID 115719880
N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine
CID 43200769
1-(3-methylphenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107295474
1-N-ethyl-5-nitro-3-N-(thiolan-3-ylmethyl)benzene-1,3-diamine
CID 107298734
N-[1-(4-nitrophenyl)ethyl]prop-2-yn-1-amine
CID 43297240

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-N-(thiolan-3-ylmethyl)ethanamine?
The IUPAC name of 1-(4-nitrophenyl)-N-(thiolan-3-ylmethyl)ethanamine (CID 107295342) is 1-(4-nitrophenyl)-N-(thiolan-3-ylmethyl)ethanamine.
What is the SMILES notation for 1-(4-nitrophenyl)-N-(thiolan-3-ylmethyl)ethanamine?
The canonical SMILES for 1-(4-nitrophenyl)-N-(thiolan-3-ylmethyl)ethanamine is CC(NCC1CCSC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-N-(thiolan-3-ylmethyl)ethanamine?
The InChIKey is BCCJYDJPDQTCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-10(14-8-11-6-7-18-9-11)12-2-4-13(5-3-12)15(16)17/h2-5,10-11,14H,6-9H2,1H3.
What are the key properties of 1-(4-nitrophenyl)-N-(thiolan-3-ylmethyl)ethanamine?
1-(4-nitrophenyl)-N-(thiolan-3-ylmethyl)ethanamine has a molecular weight of 266.37 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-N-(thiolan-3-ylmethyl)ethanamine is sourced from PubChem (CID 107295342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).