1-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile

C20H25N3O — CID 70159693

IUPAC1-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1(OCCCN2CC[C@@H](N)C2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C20H25N3O/c21-16-20(24-14-4-12-23-13-9-19(22)15-23)10-7-18(8-11-20)17-5-2-1-3-6-17/h1-3,5-8,10,19H,4,9,11-15,22H2/t19-,20?/m1/s1
InChIKeyCSRLZCXNDLEESS-FIWHBWSRSA-N
MW323.44 g/mol
LogP2.73
Rot. Bonds6

About 1-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile

1-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile (PubChem CID 70159693) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name1-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile
PubChem CID70159693
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name1-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1(OCCCN2CC[C@@H](N)C2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C20H25N3O/c21-16-20(24-14-4-12-23-13-9-19(22)15-23)10-7-18(8-11-20)17-5-2-1-3-6-17/h1-3,5-8,10,19H,4,9,11-15,22H2/t19-,20?/m1/s1
InChIKeyCSRLZCXNDLEESS-FIWHBWSRSA-N
XLogP2.73
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-morpholin-4-ylpropoxy)-4-phenylcyclohexa-2,4-dien-1-ol
CID 175034497
4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile
CID 67132046
(3R)-1-(3-phenoxypropyl)piperidin-3-amine
CID 102977310
1-(2-phenylethyl)pyrrolidin-3-amine
CID 18411819
1-hexyl-4-(1-nonoxy-4-phenylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carbonitrile
CID 70427820
4-[(3S)-3-aminopyrrolidin-1-yl]butanenitrile
CID 94340658
(3S)-1-(3,3-diphenylpropyl)pyrrolidin-3-amine
CID 58636592
(3R)-1-(2-phenylsulfanylethyl)pyrrolidin-3-amine;hydrochloride
CID 119904979
(3S)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-3-amine
CID 81491707
1-[(4-phenylphenyl)methyl]pyrrolidin-3-amine
CID 62068870
5-(5-cyclopentylpentoxy)-2-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 174430197
1-[3-(4-phenylbutoxy)propyl]piperidin-4-amine
CID 141012583

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 1-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile (CID 70159693) is 1-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 1-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 1-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile is N#CC1(OCCCN2CC[C@@H](N)C2)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 1-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is CSRLZCXNDLEESS-FIWHBWSRSA-N. The full InChI is InChI=1S/C20H25N3O/c21-16-20(24-14-4-12-23-13-9-19(22)15-23)10-7-18(8-11-20)17-5-2-1-3-6-17/h1-3,5-8,10,19H,4,9,11-15,22H2/t19-,20?/m1/s1.
What are the key properties of 1-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile?
1-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 323.44 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 70159693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).