(1S)-1-(1-benzofuran-2-yl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine

C18H18N2O3 — CID 51873250

IUPAC(1S)-1-(1-benzofuran-2-yl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
SMILESC[C@@H](c1cc2ccccc2o1)N(C)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O3/c1-13(18-11-15-5-3-4-6-17(15)23-18)19(2)12-14-7-9-16(10-8-14)20(21)22/h3-11,13H,12H2,1-2H3/t13-/m0/s1
InChIKeyIASBMPBMWUVNSZ-ZDUSSCGKSA-N
MW310.35 g/mol
LogP4.53
Rot. Bonds5

About (1S)-1-(1-benzofuran-2-yl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine

(1S)-1-(1-benzofuran-2-yl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine (PubChem CID 51873250) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is (1S)-1-(1-benzofuran-2-yl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(1-benzofuran-2-yl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
PubChem CID51873250
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name(1S)-1-(1-benzofuran-2-yl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
SMILESC[C@@H](c1cc2ccccc2o1)N(C)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O3/c1-13(18-11-15-5-3-4-6-17(15)23-18)19(2)12-14-7-9-16(10-8-14)20(21)22/h3-11,13H,12H2,1-2H3/t13-/m0/s1
InChIKeyIASBMPBMWUVNSZ-ZDUSSCGKSA-N
XLogP4.53
TPSA59.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 54.53
H-Bond Donors ≤ 50
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

4-[[[(1R)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]benzonitrile
CID 39976766
1-[1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-(4-nitrophenyl)urea
CID 134040562
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(4-nitrophenyl)acetamide
CID 9366397
1-(2-methoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 42957833
6-[[[(1R)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-1H-pyrimidine-2,4-dione
CID 94020630
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide
CID 25488118
N-[1-(1-benzofuran-2-yl)ethyl]-5-nitro-N-propylfuran-2-carboxamide
CID 60569015
N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzamide
CID 42946017
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-5-nitro-1H-indazole-3-carboxamide
CID 51938630
1-(1-benzofuran-2-yl)-N-benzyl-N-methylethane-1,2-diamine
CID 63896231
2-(4-nitrophenyl)-1-benzofuran
CID 638459
N-[1-(1-benzofuran-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzamide
CID 46550836

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1-benzofuran-2-yl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine?
The IUPAC name of (1S)-1-(1-benzofuran-2-yl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine (CID 51873250) is (1S)-1-(1-benzofuran-2-yl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(1-benzofuran-2-yl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(1-benzofuran-2-yl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine is C[C@@H](c1cc2ccccc2o1)N(C)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1S)-1-(1-benzofuran-2-yl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine?
The InChIKey is IASBMPBMWUVNSZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-13(18-11-15-5-3-4-6-17(15)23-18)19(2)12-14-7-9-16(10-8-14)20(21)22/h3-11,13H,12H2,1-2H3/t13-/m0/s1.
What are the key properties of (1S)-1-(1-benzofuran-2-yl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine?
(1S)-1-(1-benzofuran-2-yl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine has a molecular weight of 310.35 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1-benzofuran-2-yl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 51873250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).