2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]acetonitrile

C18H20N2O2 — CID 4724686

IUPAC2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]acetonitrile
SMILESCOc1cc(CNCC#N)ccc1OCCc1ccccc1
InChIInChI=1S/C18H20N2O2/c1-21-18-13-16(14-20-11-10-19)7-8-17(18)22-12-9-15-5-3-2-4-6-15/h2-8,13,20H,9,11-12,14H2,1H3
InChIKeyDENONYSLEXJYQJ-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.93
Rot. Bonds8

About 2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]acetonitrile

2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]acetonitrile (PubChem CID 4724686) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]acetonitrile.

Molecular Properties

Compound Name2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]acetonitrile
PubChem CID4724686
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]acetonitrile
SMILESCOc1cc(CNCC#N)ccc1OCCc1ccccc1
InChIInChI=1S/C18H20N2O2/c1-21-18-13-16(14-20-11-10-19)7-8-17(18)22-12-9-15-5-3-2-4-6-15/h2-8,13,20H,9,11-12,14H2,1H3
InChIKeyDENONYSLEXJYQJ-UHFFFAOYSA-N
XLogP2.93
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]ethanamine
CID 4724668
2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]ethanol;hydrochloride
CID 17333168
N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17333187
N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]heptan-1-amine;hydrochloride
CID 17333184
[3-methoxy-4-(2-phenylethoxy)phenyl]methanol
CID 28562144
N-[(4-butoxy-3-methoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804537
2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]propanoic acid
CID 66527971
N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 7458340
2-(1H-indol-3-yl)-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]ethanamine;hydrochloride
CID 17333202
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine
CID 4715731
2-[3-methoxy-4-[2-(3-phenylmethoxyphenyl)ethoxy]phenyl]acetonitrile
CID 142620478
3-imidazol-1-yl-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]propan-1-amine;hydrochloride
CID 17156431

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]acetonitrile?
The IUPAC name of 2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]acetonitrile (CID 4724686) is 2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]acetonitrile.
What is the SMILES notation for 2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]acetonitrile?
The canonical SMILES for 2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]acetonitrile is COc1cc(CNCC#N)ccc1OCCc1ccccc1.
What is the InChIKey of 2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]acetonitrile?
The InChIKey is DENONYSLEXJYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-21-18-13-16(14-20-11-10-19)7-8-17(18)22-12-9-15-5-3-2-4-6-15/h2-8,13,20H,9,11-12,14H2,1H3.
What are the key properties of 2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]acetonitrile?
2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]acetonitrile has a molecular weight of 296.37 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]acetonitrile is sourced from PubChem (CID 4724686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).