N-[(4-methoxy-3-nitrophenyl)methyl]thian-3-amine

C13H18N2O3S — CID 115676048

IUPACN-[(4-methoxy-3-nitrophenyl)methyl]thian-3-amine
SMILESCOc1ccc(CNC2CCCSC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3S/c1-18-13-5-4-10(7-12(13)15(16)17)8-14-11-3-2-6-19-9-11/h4-5,7,11,14H,2-3,6,8-9H2,1H3
InChIKeyVNEPFLADCWKEKC-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.59
Rot. Bonds5

About N-[(4-methoxy-3-nitrophenyl)methyl]thian-3-amine

N-[(4-methoxy-3-nitrophenyl)methyl]thian-3-amine (PubChem CID 115676048) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is N-[(4-methoxy-3-nitrophenyl)methyl]thian-3-amine.

Molecular Properties

Compound NameN-[(4-methoxy-3-nitrophenyl)methyl]thian-3-amine
PubChem CID115676048
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC NameN-[(4-methoxy-3-nitrophenyl)methyl]thian-3-amine
SMILESCOc1ccc(CNC2CCCSC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3S/c1-18-13-5-4-10(7-12(13)15(16)17)8-14-11-3-2-6-19-9-11/h4-5,7,11,14H,2-3,6,8-9H2,1H3
InChIKeyVNEPFLADCWKEKC-UHFFFAOYSA-N
XLogP2.59
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.59
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

N-[(3-ethoxy-4-methoxyphenyl)methyl]thian-3-amine
CID 115676100
N-[(4-methyl-3-nitrophenyl)methyl]thiolan-3-amine
CID 103701518
N-[(4-methoxy-3-nitrophenyl)methyl]-3,3-dimethylcyclopentan-1-amine
CID 115881430
4-[(4-methoxy-3-nitrophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509874
(3S)-N-[(3,4-dimethoxyphenyl)methyl]thiolan-3-amine
CID 28646937
N-[(4-methoxy-3-nitrophenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 79870600
N-[(4-methoxy-3-nitrophenyl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 64908275
N-[2-(3,4-dimethoxyphenyl)ethyl]thian-3-amine
CID 62871405
1-cyclopentyl-2-[(4-methoxy-3-nitrophenyl)methylamino]ethanol
CID 111425458
N-[(4-methoxy-3-nitrophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119124011
2-cyclopropyl-N-[(4-methoxy-3-nitrophenyl)methyl]propan-2-amine
CID 103700101
1-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]-2-methylpropan-2-ol
CID 60882004

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-3-nitrophenyl)methyl]thian-3-amine?
The IUPAC name of N-[(4-methoxy-3-nitrophenyl)methyl]thian-3-amine (CID 115676048) is N-[(4-methoxy-3-nitrophenyl)methyl]thian-3-amine.
What is the SMILES notation for N-[(4-methoxy-3-nitrophenyl)methyl]thian-3-amine?
The canonical SMILES for N-[(4-methoxy-3-nitrophenyl)methyl]thian-3-amine is COc1ccc(CNC2CCCSC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-methoxy-3-nitrophenyl)methyl]thian-3-amine?
The InChIKey is VNEPFLADCWKEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-18-13-5-4-10(7-12(13)15(16)17)8-14-11-3-2-6-19-9-11/h4-5,7,11,14H,2-3,6,8-9H2,1H3.
What are the key properties of N-[(4-methoxy-3-nitrophenyl)methyl]thian-3-amine?
N-[(4-methoxy-3-nitrophenyl)methyl]thian-3-amine has a molecular weight of 282.36 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-3-nitrophenyl)methyl]thian-3-amine is sourced from PubChem (CID 115676048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).