4-[5-[[[(3S)-2,3-dihydro-1-benzofuran-3-yl]amino]methyl]-2-methoxyphenoxy]butanenitrile

C20H22N2O3 — CID 124542936

IUPAC4-[5-[[[(3S)-2,3-dihydro-1-benzofuran-3-yl]amino]methyl]-2-methoxyphenoxy]butanenitrile
SMILESCOc1ccc(CN[C@@H]2COc3ccccc32)cc1OCCCC#N
InChIInChI=1S/C20H22N2O3/c1-23-19-9-8-15(12-20(19)24-11-5-4-10-21)13-22-17-14-25-18-7-3-2-6-16(17)18/h2-3,6-9,12,17,22H,4-5,11,13-14H2,1H3/t17-/m1/s1
InChIKeyIQTJZRBJOANGCQ-QGZVFWFLSA-N
MW338.41 g/mol
LogP3.60
Rot. Bonds8

About 4-[5-[[[(3S)-2,3-dihydro-1-benzofuran-3-yl]amino]methyl]-2-methoxyphenoxy]butanenitrile

4-[5-[[[(3S)-2,3-dihydro-1-benzofuran-3-yl]amino]methyl]-2-methoxyphenoxy]butanenitrile (PubChem CID 124542936) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-[5-[[[(3S)-2,3-dihydro-1-benzofuran-3-yl]amino]methyl]-2-methoxyphenoxy]butanenitrile.

Molecular Properties

Compound Name4-[5-[[[(3S)-2,3-dihydro-1-benzofuran-3-yl]amino]methyl]-2-methoxyphenoxy]butanenitrile
PubChem CID124542936
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name4-[5-[[[(3S)-2,3-dihydro-1-benzofuran-3-yl]amino]methyl]-2-methoxyphenoxy]butanenitrile
SMILESCOc1ccc(CN[C@@H]2COc3ccccc32)cc1OCCCC#N
InChIInChI=1S/C20H22N2O3/c1-23-19-9-8-15(12-20(19)24-11-5-4-10-21)13-22-17-14-25-18-7-3-2-6-16(17)18/h2-3,6-9,12,17,22H,4-5,11,13-14H2,1H3/t17-/m1/s1
InChIKeyIQTJZRBJOANGCQ-QGZVFWFLSA-N
XLogP3.60
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[5-[[(8-chloro-3,4-dihydro-2H-chromen-4-yl)amino]methyl]-2-methoxyphenoxy]butanenitrile
CID 49249118
3-[(2,3-dihydro-1-benzofuran-3-ylamino)methyl]benzonitrile
CID 63378992
4-[5-[[(1-hydroxycyclohexyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile
CID 56823435
N-[(2,4-dimethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine
CID 63378994
N-[(3,4-dichlorophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine
CID 63378996
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3-dihydro-1-benzofuran-3-amine
CID 63378858
5-[5-(bromomethyl)-2-methoxyphenoxy]pentanenitrile
CID 54966373
N-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-3-amine
CID 63378811
5-[[3-(ethylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]pentanenitrile
CID 63095339
N-[[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]methyl]cyclopropanamine
CID 114524710
N-(4-methoxybutyl)-2,3-dihydro-1-benzofuran-3-amine
CID 115709754
4-[5-[[(2-imidazol-1-ylphenyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile
CID 49248870

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[[(3S)-2,3-dihydro-1-benzofuran-3-yl]amino]methyl]-2-methoxyphenoxy]butanenitrile?
The IUPAC name of 4-[5-[[[(3S)-2,3-dihydro-1-benzofuran-3-yl]amino]methyl]-2-methoxyphenoxy]butanenitrile (CID 124542936) is 4-[5-[[[(3S)-2,3-dihydro-1-benzofuran-3-yl]amino]methyl]-2-methoxyphenoxy]butanenitrile.
What is the SMILES notation for 4-[5-[[[(3S)-2,3-dihydro-1-benzofuran-3-yl]amino]methyl]-2-methoxyphenoxy]butanenitrile?
The canonical SMILES for 4-[5-[[[(3S)-2,3-dihydro-1-benzofuran-3-yl]amino]methyl]-2-methoxyphenoxy]butanenitrile is COc1ccc(CN[C@@H]2COc3ccccc32)cc1OCCCC#N.
What is the InChIKey of 4-[5-[[[(3S)-2,3-dihydro-1-benzofuran-3-yl]amino]methyl]-2-methoxyphenoxy]butanenitrile?
The InChIKey is IQTJZRBJOANGCQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-23-19-9-8-15(12-20(19)24-11-5-4-10-21)13-22-17-14-25-18-7-3-2-6-16(17)18/h2-3,6-9,12,17,22H,4-5,11,13-14H2,1H3/t17-/m1/s1.
What are the key properties of 4-[5-[[[(3S)-2,3-dihydro-1-benzofuran-3-yl]amino]methyl]-2-methoxyphenoxy]butanenitrile?
4-[5-[[[(3S)-2,3-dihydro-1-benzofuran-3-yl]amino]methyl]-2-methoxyphenoxy]butanenitrile has a molecular weight of 338.41 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[[(3S)-2,3-dihydro-1-benzofuran-3-yl]amino]methyl]-2-methoxyphenoxy]butanenitrile is sourced from PubChem (CID 124542936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).