4-[[hydroxy-(3-methoxypropylamino)methoxy]methyl]benzonitrile

C13H18N2O3 — CID 174196593

IUPAC4-[[hydroxy-(3-methoxypropylamino)methoxy]methyl]benzonitrile
SMILESCOCCCNC(O)OCc1ccc(C#N)cc1
InChIInChI=1S/C13H18N2O3/c1-17-8-2-7-15-13(16)18-10-12-5-3-11(9-14)4-6-12/h3-6,13,15-16H,2,7-8,10H2,1H3
InChIKeyZLRLQBDVXQSFIH-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.98
Rot. Bonds8

About 4-[[hydroxy-(3-methoxypropylamino)methoxy]methyl]benzonitrile

4-[[hydroxy-(3-methoxypropylamino)methoxy]methyl]benzonitrile (PubChem CID 174196593) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-[[hydroxy-(3-methoxypropylamino)methoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[hydroxy-(3-methoxypropylamino)methoxy]methyl]benzonitrile
PubChem CID174196593
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-[[hydroxy-(3-methoxypropylamino)methoxy]methyl]benzonitrile
SMILESCOCCCNC(O)OCc1ccc(C#N)cc1
InChIInChI=1S/C13H18N2O3/c1-17-8-2-7-15-13(16)18-10-12-5-3-11(9-14)4-6-12/h3-6,13,15-16H,2,7-8,10H2,1H3
InChIKeyZLRLQBDVXQSFIH-UHFFFAOYSA-N
XLogP0.98
TPSA74.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyanophenyl)-N-(3-methoxypropyl)acetamide
CID 62404738
4-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile
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4-(propan-2-yloxymethyl)benzonitrile
CID 15647231
4-[2-(2-methoxyethoxy)ethoxymethyl]benzonitrile
CID 104561665
4-[2-(2-methoxyethylamino)ethyl]benzonitrile
CID 64867913
4-(2-propan-2-yloxyethoxymethyl)benzonitrile
CID 24700236
N'-[(4-cyanophenyl)methoxy]-3-methoxypropanimidamide
CID 75614092
4-[[hydroxy(pyridin-4-yl)methoxy]methyl]benzonitrile
CID 139633770
(4-cyanophenyl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7605629
4-[1-hydroxy-2-[(1-hydroxy-3-methoxypropan-2-yl)amino]ethyl]benzonitrile
CID 106190442
4-[1-[(3-hydroxy-4-methoxybutyl)amino]ethyl]benzonitrile
CID 103922135
(E)-2-cyano-3-(4-cyanophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 6214109

Frequently Asked Questions

What is the IUPAC name of 4-[[hydroxy-(3-methoxypropylamino)methoxy]methyl]benzonitrile?
The IUPAC name of 4-[[hydroxy-(3-methoxypropylamino)methoxy]methyl]benzonitrile (CID 174196593) is 4-[[hydroxy-(3-methoxypropylamino)methoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[hydroxy-(3-methoxypropylamino)methoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[hydroxy-(3-methoxypropylamino)methoxy]methyl]benzonitrile is COCCCNC(O)OCc1ccc(C#N)cc1.
What is the InChIKey of 4-[[hydroxy-(3-methoxypropylamino)methoxy]methyl]benzonitrile?
The InChIKey is ZLRLQBDVXQSFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-17-8-2-7-15-13(16)18-10-12-5-3-11(9-14)4-6-12/h3-6,13,15-16H,2,7-8,10H2,1H3.
What are the key properties of 4-[[hydroxy-(3-methoxypropylamino)methoxy]methyl]benzonitrile?
4-[[hydroxy-(3-methoxypropylamino)methoxy]methyl]benzonitrile has a molecular weight of 250.30 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[hydroxy-(3-methoxypropylamino)methoxy]methyl]benzonitrile is sourced from PubChem (CID 174196593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).