5-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-[3-(3-methylphenyl)propoxy]benzonitrile

C22H28N2O3 — CID 59407522

IUPAC5-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-[3-(3-methylphenyl)propoxy]benzonitrile
SMILESCc1cccc(CCCOc2ccc(CCC(N)(CO)CO)cc2C#N)c1
InChIInChI=1S/C22H28N2O3/c1-17-4-2-5-18(12-17)6-3-11-27-21-8-7-19(13-20(21)14-23)9-10-22(24,15-25)16-26/h2,4-5,7-8,12-13,25-26H,3,6,9-11,15-16,24H2,1H3
InChIKeyLZJMLMBLPFZEPO-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.49
Rot. Bonds10

About 5-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-[3-(3-methylphenyl)propoxy]benzonitrile

5-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-[3-(3-methylphenyl)propoxy]benzonitrile (PubChem CID 59407522) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 5-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-[3-(3-methylphenyl)propoxy]benzonitrile.

Molecular Properties

Compound Name5-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-[3-(3-methylphenyl)propoxy]benzonitrile
PubChem CID59407522
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name5-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-[3-(3-methylphenyl)propoxy]benzonitrile
SMILESCc1cccc(CCCOc2ccc(CCC(N)(CO)CO)cc2C#N)c1
InChIInChI=1S/C22H28N2O3/c1-17-4-2-5-18(12-17)6-3-11-27-21-8-7-19(13-20(21)14-23)9-10-22(24,15-25)16-26/h2,4-5,7-8,12-13,25-26H,3,6,9-11,15-16,24H2,1H3
InChIKeyLZJMLMBLPFZEPO-UHFFFAOYSA-N
XLogP2.49
TPSA99.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butyl]oxidanium
CID 143486220
[2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butoxy]-oxophosphanium
CID 173070375
2-amino-2-methyl-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 66593892
2-amino-2-[2-[4-[3-(4-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
CID 59407719
4-[3-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-(trifluoromethyl)phenoxy]propyl]benzonitrile
CID 59407897
2-amino-2-[2-[4-[3-(3-fluorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 66594042
2-amino-2-[2-[4-[3-(4-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 66594024
2-amino-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]propane-1,3-diol
CID 143349364
2-amino-2-[2-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]ethyl]pentan-1-ol
CID 162545114
2-amino-2-ethyl-4-(4-heptoxy-3-methylphenyl)butan-1-ol
CID 71070887
2-amino-2-[2-[4-[3-(4-methylsulfonylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
CID 59407573
2-amino-2-[2-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 86761514

Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-[3-(3-methylphenyl)propoxy]benzonitrile?
The IUPAC name of 5-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-[3-(3-methylphenyl)propoxy]benzonitrile (CID 59407522) is 5-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-[3-(3-methylphenyl)propoxy]benzonitrile.
What is the SMILES notation for 5-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-[3-(3-methylphenyl)propoxy]benzonitrile?
The canonical SMILES for 5-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-[3-(3-methylphenyl)propoxy]benzonitrile is Cc1cccc(CCCOc2ccc(CCC(N)(CO)CO)cc2C#N)c1.
What is the InChIKey of 5-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-[3-(3-methylphenyl)propoxy]benzonitrile?
The InChIKey is LZJMLMBLPFZEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-17-4-2-5-18(12-17)6-3-11-27-21-8-7-19(13-20(21)14-23)9-10-22(24,15-25)16-26/h2,4-5,7-8,12-13,25-26H,3,6,9-11,15-16,24H2,1H3.
What are the key properties of 5-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-[3-(3-methylphenyl)propoxy]benzonitrile?
5-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-[3-(3-methylphenyl)propoxy]benzonitrile has a molecular weight of 368.48 g/mol, XLogP of 2.49, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]-2-[3-(3-methylphenyl)propoxy]benzonitrile is sourced from PubChem (CID 59407522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).