N-[(2-methoxy-5-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine

C15H18N2O3S — CID 61474040

IUPACN-[(2-methoxy-5-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
SMILESCOc1ccc([N+](=O)[O-])cc1CNC(C)Cc1ccsc1
InChIInChI=1S/C15H18N2O3S/c1-11(7-12-5-6-21-10-12)16-9-13-8-14(17(18)19)3-4-15(13)20-2/h3-6,8,10-11,16H,7,9H2,1-2H3
InChIKeyGXZJSIGDPFKYAI-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.39
Rot. Bonds7

About N-[(2-methoxy-5-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine

N-[(2-methoxy-5-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine (PubChem CID 61474040) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is N-[(2-methoxy-5-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine.

Molecular Properties

Compound NameN-[(2-methoxy-5-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
PubChem CID61474040
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC NameN-[(2-methoxy-5-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
SMILESCOc1ccc([N+](=O)[O-])cc1CNC(C)Cc1ccsc1
InChIInChI=1S/C15H18N2O3S/c1-11(7-12-5-6-21-10-12)16-9-13-8-14(17(18)19)3-4-15(13)20-2/h3-6,8,10-11,16H,7,9H2,1-2H3
InChIKeyGXZJSIGDPFKYAI-UHFFFAOYSA-N
XLogP3.39
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.39
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-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61474161
N-[(2-methoxy-5-nitrophenyl)methyl]hexan-2-amine
CID 62200224
N-[(2-methoxy-5-nitrophenyl)methyl]-6-methylheptan-2-amine
CID 60677362
N-[(2,4-dimethoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61222636
N-[(2-methoxy-5-nitrophenyl)methyl]pentan-3-amine
CID 43082638
(2R)-2-[(2-methoxy-5-nitrophenyl)methylamino]propanoic acid
CID 83194735
2-[(2-methoxy-5-nitrophenyl)methylamino]propanamide
CID 43329475
(2R)-N-[(5-nitrothiophen-3-yl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 94202076
2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanoic acid
CID 43468781
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanamide
CID 103913981
1-(2-methoxy-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
CID 82714383

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-5-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine?
The IUPAC name of N-[(2-methoxy-5-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine (CID 61474040) is N-[(2-methoxy-5-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine.
What is the SMILES notation for N-[(2-methoxy-5-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine?
The canonical SMILES for N-[(2-methoxy-5-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine is COc1ccc([N+](=O)[O-])cc1CNC(C)Cc1ccsc1.
What is the InChIKey of N-[(2-methoxy-5-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine?
The InChIKey is GXZJSIGDPFKYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-11(7-12-5-6-21-10-12)16-9-13-8-14(17(18)19)3-4-15(13)20-2/h3-6,8,10-11,16H,7,9H2,1-2H3.
What are the key properties of N-[(2-methoxy-5-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine?
N-[(2-methoxy-5-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine has a molecular weight of 306.39 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-5-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine is sourced from PubChem (CID 61474040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).