2-[3-(cyclopentylamino)propoxy]benzonitrile;oxalic acid

C17H22N2O5 — CID 2949410

IUPAC2-[3-(cyclopentylamino)propoxy]benzonitrile;oxalic acid
SMILESN#Cc1ccccc1OCCCNC1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C15H20N2O.C2H2O4/c16-12-13-6-1-4-9-15(13)18-11-5-10-17-14-7-2-3-8-14;3-1(4)2(5)6/h1,4,6,9,14,17H,2-3,5,7-8,10-11H2;(H,3,4)(H,5,6)
InChIKeyUFIRIGOATBOODY-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.01
Rot. Bonds6

About 2-[3-(cyclopentylamino)propoxy]benzonitrile;oxalic acid

2-[3-(cyclopentylamino)propoxy]benzonitrile;oxalic acid (PubChem CID 2949410) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-[3-(cyclopentylamino)propoxy]benzonitrile;oxalic acid.

Molecular Properties

Compound Name2-[3-(cyclopentylamino)propoxy]benzonitrile;oxalic acid
PubChem CID2949410
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name2-[3-(cyclopentylamino)propoxy]benzonitrile;oxalic acid
SMILESN#Cc1ccccc1OCCCNC1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C15H20N2O.C2H2O4/c16-12-13-6-1-4-9-15(13)18-11-5-10-17-14-7-2-3-8-14;3-1(4)2(5)6/h1,4,6,9,14,17H,2-3,5,7-8,10-11H2;(H,3,4)(H,5,6)
InChIKeyUFIRIGOATBOODY-UHFFFAOYSA-N
XLogP2.01
TPSA119.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 38065
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CID 4800874
2-(Cyclohexylamino)-2-oxoethyl 2-(2-cyanophenoxy)acetate
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2-{2-[2-(Cyclopentylamino)ethoxy]ethoxy}benzonitrile
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N-[2-(2-methylphenoxy)ethyl]-2-butanamine oxalate
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CID 2944320
N-[3-(2,3,6-trimethylphenoxy)propyl]cyclopentanamine oxalate
CID 2949442
2-[3-(4-Benzyl-1-piperidinyl)propoxy]benzonitrile oxalate
CID 2977816
2-(2-cyanophenoxy)-N-cycloheptylacetamide
CID 4798427
CID 5738927
CID 5738927
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Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopentylamino)propoxy]benzonitrile;oxalic acid?
The IUPAC name of 2-[3-(cyclopentylamino)propoxy]benzonitrile;oxalic acid (CID 2949410) is 2-[3-(cyclopentylamino)propoxy]benzonitrile;oxalic acid.
What is the SMILES notation for 2-[3-(cyclopentylamino)propoxy]benzonitrile;oxalic acid?
The canonical SMILES for 2-[3-(cyclopentylamino)propoxy]benzonitrile;oxalic acid is N#Cc1ccccc1OCCCNC1CCCC1.O=C(O)C(=O)O.
What is the InChIKey of 2-[3-(cyclopentylamino)propoxy]benzonitrile;oxalic acid?
The InChIKey is UFIRIGOATBOODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O.C2H2O4/c16-12-13-6-1-4-9-15(13)18-11-5-10-17-14-7-2-3-8-14;3-1(4)2(5)6/h1,4,6,9,14,17H,2-3,5,7-8,10-11H2;(H,3,4)(H,5,6).
What are the key properties of 2-[3-(cyclopentylamino)propoxy]benzonitrile;oxalic acid?
2-[3-(cyclopentylamino)propoxy]benzonitrile;oxalic acid has a molecular weight of 334.37 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopentylamino)propoxy]benzonitrile;oxalic acid is sourced from PubChem (CID 2949410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).