2-[(3S)-3-aminopyrrolidin-1-yl]-4-phenylbenzonitrile;hydrochloride

C17H18ClN3 — CID 67060561

IUPAC2-[(3S)-3-aminopyrrolidin-1-yl]-4-phenylbenzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(-c2ccccc2)cc1N1CC[C@H](N)C1
InChIInChI=1S/C17H17N3.ClH/c18-11-15-7-6-14(13-4-2-1-3-5-13)10-17(15)20-9-8-16(19)12-20;/h1-7,10,16H,8-9,12,19H2;1H/t16-;/m0./s1
InChIKeyWEECXMBCOYTHSH-NTISSMGPSA-N
MW299.81 g/mol
LogP3.18
Rot. Bonds2

About 2-[(3S)-3-aminopyrrolidin-1-yl]-4-phenylbenzonitrile;hydrochloride

2-[(3S)-3-aminopyrrolidin-1-yl]-4-phenylbenzonitrile;hydrochloride (PubChem CID 67060561) has the molecular formula C17H18ClN3 and a molecular weight of 299.81 g/mol. Its IUPAC name is 2-[(3S)-3-aminopyrrolidin-1-yl]-4-phenylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name2-[(3S)-3-aminopyrrolidin-1-yl]-4-phenylbenzonitrile;hydrochloride
PubChem CID67060561
Molecular FormulaC17H18ClN3
Molecular Weight299.81 g/mol
Exact Mass299.12
IUPAC Name2-[(3S)-3-aminopyrrolidin-1-yl]-4-phenylbenzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(-c2ccccc2)cc1N1CC[C@H](N)C1
InChIInChI=1S/C17H17N3.ClH/c18-11-15-7-6-14(13-4-2-1-3-5-13)10-17(15)20-9-8-16(19)12-20;/h1-7,10,16H,8-9,12,19H2;1H/t16-;/m0./s1
InChIKeyWEECXMBCOYTHSH-NTISSMGPSA-N
XLogP3.18
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopyrrolidin-1-yl]-4-phenylbenzonitrile;hydrochloride?
The IUPAC name of 2-[(3S)-3-aminopyrrolidin-1-yl]-4-phenylbenzonitrile;hydrochloride (CID 67060561) is 2-[(3S)-3-aminopyrrolidin-1-yl]-4-phenylbenzonitrile;hydrochloride.
What is the SMILES notation for 2-[(3S)-3-aminopyrrolidin-1-yl]-4-phenylbenzonitrile;hydrochloride?
The canonical SMILES for 2-[(3S)-3-aminopyrrolidin-1-yl]-4-phenylbenzonitrile;hydrochloride is Cl.N#Cc1ccc(-c2ccccc2)cc1N1CC[C@H](N)C1.
What is the InChIKey of 2-[(3S)-3-aminopyrrolidin-1-yl]-4-phenylbenzonitrile;hydrochloride?
The InChIKey is WEECXMBCOYTHSH-NTISSMGPSA-N. The full InChI is InChI=1S/C17H17N3.ClH/c18-11-15-7-6-14(13-4-2-1-3-5-13)10-17(15)20-9-8-16(19)12-20;/h1-7,10,16H,8-9,12,19H2;1H/t16-;/m0./s1.
What are the key properties of 2-[(3S)-3-aminopyrrolidin-1-yl]-4-phenylbenzonitrile;hydrochloride?
2-[(3S)-3-aminopyrrolidin-1-yl]-4-phenylbenzonitrile;hydrochloride has a molecular weight of 299.81 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminopyrrolidin-1-yl]-4-phenylbenzonitrile;hydrochloride is sourced from PubChem (CID 67060561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).