N-(1,4-dithian-2-ylmethyl)-1-(3-nitrophenyl)butan-1-amine

C15H22N2O2S2 — CID 115727355

IUPACN-(1,4-dithian-2-ylmethyl)-1-(3-nitrophenyl)butan-1-amine
SMILESCCCC(NCC1CSCCS1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O2S2/c1-2-4-15(16-10-14-11-20-7-8-21-14)12-5-3-6-13(9-12)17(18)19/h3,5-6,9,14-16H,2,4,7-8,10-11H2,1H3
InChIKeyLCAVRYHJNIQMPG-UHFFFAOYSA-N
MW326.49 g/mol
LogP3.87
Rot. Bonds7

About N-(1,4-dithian-2-ylmethyl)-1-(3-nitrophenyl)butan-1-amine

N-(1,4-dithian-2-ylmethyl)-1-(3-nitrophenyl)butan-1-amine (PubChem CID 115727355) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is N-(1,4-dithian-2-ylmethyl)-1-(3-nitrophenyl)butan-1-amine.

Molecular Properties

Compound NameN-(1,4-dithian-2-ylmethyl)-1-(3-nitrophenyl)butan-1-amine
PubChem CID115727355
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC NameN-(1,4-dithian-2-ylmethyl)-1-(3-nitrophenyl)butan-1-amine
SMILESCCCC(NCC1CSCCS1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O2S2/c1-2-4-15(16-10-14-11-20-7-8-21-14)12-5-3-6-13(9-12)17(18)19/h3,5-6,9,14-16H,2,4,7-8,10-11H2,1H3
InChIKeyLCAVRYHJNIQMPG-UHFFFAOYSA-N
XLogP3.87
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-nitrophenyl)-N-(thian-4-ylmethyl)butan-1-amine
CID 115719931
N-[1-(3-nitrophenyl)butyl]cyclopropanamine
CID 43200341
2-[1-(3-nitrophenyl)butylamino]ethanol
CID 43151078
N-[1-(3-nitrophenyl)butyl]oxolan-3-amine
CID 80717270
3-[1-(3-nitrophenyl)butylamino]propanamide
CID 43553174
1-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)butan-1-amine
CID 43204865
1-(3-nitrophenyl)-N-(2,2,3,3-tetrafluoropropyl)butan-1-amine
CID 106289625
5-[1-(3-nitrophenyl)butylamino]piperidin-2-one
CID 63663334
N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-nitrophenyl)propan-1-amine
CID 103902179
1-(3-nitrophenyl)-N-(2-thiophen-3-ylethyl)butan-1-amine
CID 61475117
2,5-dimethyl-N-[1-(3-nitrophenyl)butyl]pyrrol-1-amine
CID 79107733
2-methyl-5-[1-(3-nitrophenyl)butylamino]pentan-1-ol
CID 103905367

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dithian-2-ylmethyl)-1-(3-nitrophenyl)butan-1-amine?
The IUPAC name of N-(1,4-dithian-2-ylmethyl)-1-(3-nitrophenyl)butan-1-amine (CID 115727355) is N-(1,4-dithian-2-ylmethyl)-1-(3-nitrophenyl)butan-1-amine.
What is the SMILES notation for N-(1,4-dithian-2-ylmethyl)-1-(3-nitrophenyl)butan-1-amine?
The canonical SMILES for N-(1,4-dithian-2-ylmethyl)-1-(3-nitrophenyl)butan-1-amine is CCCC(NCC1CSCCS1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(1,4-dithian-2-ylmethyl)-1-(3-nitrophenyl)butan-1-amine?
The InChIKey is LCAVRYHJNIQMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-2-4-15(16-10-14-11-20-7-8-21-14)12-5-3-6-13(9-12)17(18)19/h3,5-6,9,14-16H,2,4,7-8,10-11H2,1H3.
What are the key properties of N-(1,4-dithian-2-ylmethyl)-1-(3-nitrophenyl)butan-1-amine?
N-(1,4-dithian-2-ylmethyl)-1-(3-nitrophenyl)butan-1-amine has a molecular weight of 326.49 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dithian-2-ylmethyl)-1-(3-nitrophenyl)butan-1-amine is sourced from PubChem (CID 115727355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).