(2S)-2-(2-prop-1-ynylphenyl)pyrrolidine;hydrochloride

C13H16ClN — CID 164551628

IUPAC(2S)-2-(2-prop-1-ynylphenyl)pyrrolidine;hydrochloride
SMILESCC#Cc1ccccc1[C@@H]1CCCN1.Cl
InChIInChI=1S/C13H15N.ClH/c1-2-6-11-7-3-4-8-12(11)13-9-5-10-14-13;/h3-4,7-8,13-14H,5,9-10H2,1H3;1H/t13-;/m0./s1
InChIKeyDVSIZXOVULOUAU-ZOWNYOTGSA-N
MW221.73 g/mol
LogP2.90
Rot. Bonds1

About (2S)-2-(2-prop-1-ynylphenyl)pyrrolidine;hydrochloride

(2S)-2-(2-prop-1-ynylphenyl)pyrrolidine;hydrochloride (PubChem CID 164551628) has the molecular formula C13H16ClN and a molecular weight of 221.73 g/mol. Its IUPAC name is (2S)-2-(2-prop-1-ynylphenyl)pyrrolidine;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(2-prop-1-ynylphenyl)pyrrolidine;hydrochloride
PubChem CID164551628
Molecular FormulaC13H16ClN
Molecular Weight221.73 g/mol
Exact Mass221.10
IUPAC Name(2S)-2-(2-prop-1-ynylphenyl)pyrrolidine;hydrochloride
SMILESCC#Cc1ccccc1[C@@H]1CCCN1.Cl
InChIInChI=1S/C13H15N.ClH/c1-2-6-11-7-3-4-8-12(11)13-9-5-10-14-13;/h3-4,7-8,13-14H,5,9-10H2,1H3;1H/t13-;/m0./s1
InChIKeyDVSIZXOVULOUAU-ZOWNYOTGSA-N
XLogP2.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.73
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-pyrrolidin-2-ylaniline;dihydrochloride
CID 66519278
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2-[2-(oxetan-3-yl)phenyl]pyrrolidine
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CID 154803630
(2R)-2-(2-methoxyphenyl)pyrrolidine
CID 7047810
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CID 161076171
2-(2-cyclohexylphenyl)pyrrolidine
CID 77131701
2-[2-(difluoromethylsulfanyl)phenyl]pyrrolidine
CID 117330926
2-chloro-3-pyrrolidin-2-ylbenzonitrile
CID 130043692
2-bromo-3-[(2S)-pyrrolidin-2-yl]benzonitrile
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2-(2-ethylphenyl)azepane;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-prop-1-ynylphenyl)pyrrolidine;hydrochloride?
The IUPAC name of (2S)-2-(2-prop-1-ynylphenyl)pyrrolidine;hydrochloride (CID 164551628) is (2S)-2-(2-prop-1-ynylphenyl)pyrrolidine;hydrochloride.
What is the SMILES notation for (2S)-2-(2-prop-1-ynylphenyl)pyrrolidine;hydrochloride?
The canonical SMILES for (2S)-2-(2-prop-1-ynylphenyl)pyrrolidine;hydrochloride is CC#Cc1ccccc1[C@@H]1CCCN1.Cl.
What is the InChIKey of (2S)-2-(2-prop-1-ynylphenyl)pyrrolidine;hydrochloride?
The InChIKey is DVSIZXOVULOUAU-ZOWNYOTGSA-N. The full InChI is InChI=1S/C13H15N.ClH/c1-2-6-11-7-3-4-8-12(11)13-9-5-10-14-13;/h3-4,7-8,13-14H,5,9-10H2,1H3;1H/t13-;/m0./s1.
What are the key properties of (2S)-2-(2-prop-1-ynylphenyl)pyrrolidine;hydrochloride?
(2S)-2-(2-prop-1-ynylphenyl)pyrrolidine;hydrochloride has a molecular weight of 221.73 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-prop-1-ynylphenyl)pyrrolidine;hydrochloride is sourced from PubChem (CID 164551628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).