1-(4-methyl-1-phenylpent-1-yn-3-yl)pyrrolidine

C16H21N — CID 3360864

IUPAC1-(4-methyl-1-phenylpent-1-yn-3-yl)pyrrolidine
SMILESCC(C)C(C#Cc1ccccc1)N1CCCC1
InChIInChI=1S/C16H21N/c1-14(2)16(17-12-6-7-13-17)11-10-15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,12-13H2,1-2H3
InChIKeyVGCXYVNJEFARHB-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.16
Rot. Bonds2

About 1-(4-methyl-1-phenylpent-1-yn-3-yl)pyrrolidine

1-(4-methyl-1-phenylpent-1-yn-3-yl)pyrrolidine (PubChem CID 3360864) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-(4-methyl-1-phenylpent-1-yn-3-yl)pyrrolidine.

Molecular Properties

Compound Name1-(4-methyl-1-phenylpent-1-yn-3-yl)pyrrolidine
PubChem CID3360864
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name1-(4-methyl-1-phenylpent-1-yn-3-yl)pyrrolidine
SMILESCC(C)C(C#Cc1ccccc1)N1CCCC1
InChIInChI=1S/C16H21N/c1-14(2)16(17-12-6-7-13-17)11-10-15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,12-13H2,1-2H3
InChIKeyVGCXYVNJEFARHB-UHFFFAOYSA-N
XLogP3.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-4-methyl-1-phenylpent-1-yn-3-yl]piperidin-4-one
CID 102188894
1-(4-methyl-1-phenylhept-1-yn-3-yl)piperidine
CID 101406137
1-[3-phenyl-1-(4-propan-2-ylphenyl)prop-2-ynyl]pyrrolidine
CID 142730752
1-(1,4-diphenylbut-3-yn-2-yl)pyrrolidine
CID 100954727
1-(1,5-diphenylpent-1-yn-3-yl)pyrrolidine
CID 142730750
1-[1-(furan-2-yl)-3-phenylprop-2-ynyl]piperidine
CID 86079711
1-[1-(4-chlorophenyl)-4-phenylhex-5-en-1-yn-3-yl]piperidine
CID 154716951
1-[[4-(2-phenylethynyl)phenyl]-piperidin-1-ylmethyl]piperidine
CID 71395677
4-phenylbut-3-yn-2-amine;hydrochloride
CID 146445428
[(3S)-3-bromobut-1-ynyl]benzene
CID 99864815
1-[1,5-bis(4-methylphenyl)penta-1,4-diyn-3-yl]piperidine
CID 46855245
1-[3-(4-fluorophenyl)-1-phenylprop-2-ynyl]piperidine
CID 102298173

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1-phenylpent-1-yn-3-yl)pyrrolidine?
The IUPAC name of 1-(4-methyl-1-phenylpent-1-yn-3-yl)pyrrolidine (CID 3360864) is 1-(4-methyl-1-phenylpent-1-yn-3-yl)pyrrolidine.
What is the SMILES notation for 1-(4-methyl-1-phenylpent-1-yn-3-yl)pyrrolidine?
The canonical SMILES for 1-(4-methyl-1-phenylpent-1-yn-3-yl)pyrrolidine is CC(C)C(C#Cc1ccccc1)N1CCCC1.
What is the InChIKey of 1-(4-methyl-1-phenylpent-1-yn-3-yl)pyrrolidine?
The InChIKey is VGCXYVNJEFARHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c1-14(2)16(17-12-6-7-13-17)11-10-15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,12-13H2,1-2H3.
What are the key properties of 1-(4-methyl-1-phenylpent-1-yn-3-yl)pyrrolidine?
1-(4-methyl-1-phenylpent-1-yn-3-yl)pyrrolidine has a molecular weight of 227.35 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1-phenylpent-1-yn-3-yl)pyrrolidine is sourced from PubChem (CID 3360864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).