(2S)-1-methyl-4-(3-phenylpropyl)-2-propan-2-yl-2,5-dihydropyrrole

C17H25N — CID 11991250

IUPAC(2S)-1-methyl-4-(3-phenylpropyl)-2-propan-2-yl-2,5-dihydropyrrole
SMILESCC(C)[C@H]1C=C(CCCc2ccccc2)CN1C
InChIInChI=1S/C17H25N/c1-14(2)17-12-16(13-18(17)3)11-7-10-15-8-5-4-6-9-15/h4-6,8-9,12,14,17H,7,10-11,13H2,1-3H3/t17-/m1/s1
InChIKeyJEIQTBFPDFHUFU-QGZVFWFLSA-N
MW243.39 g/mol
LogP3.91
Rot. Bonds5

About (2S)-1-methyl-4-(3-phenylpropyl)-2-propan-2-yl-2,5-dihydropyrrole

(2S)-1-methyl-4-(3-phenylpropyl)-2-propan-2-yl-2,5-dihydropyrrole (PubChem CID 11991250) has the molecular formula C17H25N and a molecular weight of 243.39 g/mol. Its IUPAC name is (2S)-1-methyl-4-(3-phenylpropyl)-2-propan-2-yl-2,5-dihydropyrrole.

Molecular Properties

Compound Name(2S)-1-methyl-4-(3-phenylpropyl)-2-propan-2-yl-2,5-dihydropyrrole
PubChem CID11991250
Molecular FormulaC17H25N
Molecular Weight243.39 g/mol
Exact Mass243.20
IUPAC Name(2S)-1-methyl-4-(3-phenylpropyl)-2-propan-2-yl-2,5-dihydropyrrole
SMILESCC(C)[C@H]1C=C(CCCc2ccccc2)CN1C
InChIInChI=1S/C17H25N/c1-14(2)17-12-16(13-18(17)3)11-7-10-15-8-5-4-6-9-15/h4-6,8-9,12,14,17H,7,10-11,13H2,1-3H3/t17-/m1/s1
InChIKeyJEIQTBFPDFHUFU-QGZVFWFLSA-N
XLogP3.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-heptyl-1-methyl-4-(3-phenylpropyl)-2,5-dihydropyrrole
CID 11991255
1,4-bis(3-phenylpropyl)benzene
CID 59467322
CID 159131095
CID 159131095
1-(2-phenylethyl)-4-propan-2-ylpiperidine
CID 18683008
4-phenylbutylbenzene
CID 141301927
1-(3-phenylpropyl)-2-propan-2-ylpiperazine
CID 64832545
1-methyl-2-(3-phenylpropyl)pyrrolidine
CID 15758084
(2S,5S)-1-methyl-2,5-bis(2-phenylethyl)pyrrolidine
CID 44598246
hafnium;4-phenylbutylbenzene
CID 175889972
methane;4-phenylbutylbenzene
CID 173386802
7-methoxyheptylbenzene
CID 54276867
3-phenylpropyl-di(propan-2-yl)phosphane
CID 101080226

Frequently Asked Questions

What is the IUPAC name of (2S)-1-methyl-4-(3-phenylpropyl)-2-propan-2-yl-2,5-dihydropyrrole?
The IUPAC name of (2S)-1-methyl-4-(3-phenylpropyl)-2-propan-2-yl-2,5-dihydropyrrole (CID 11991250) is (2S)-1-methyl-4-(3-phenylpropyl)-2-propan-2-yl-2,5-dihydropyrrole.
What is the SMILES notation for (2S)-1-methyl-4-(3-phenylpropyl)-2-propan-2-yl-2,5-dihydropyrrole?
The canonical SMILES for (2S)-1-methyl-4-(3-phenylpropyl)-2-propan-2-yl-2,5-dihydropyrrole is CC(C)[C@H]1C=C(CCCc2ccccc2)CN1C.
What is the InChIKey of (2S)-1-methyl-4-(3-phenylpropyl)-2-propan-2-yl-2,5-dihydropyrrole?
The InChIKey is JEIQTBFPDFHUFU-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H25N/c1-14(2)17-12-16(13-18(17)3)11-7-10-15-8-5-4-6-9-15/h4-6,8-9,12,14,17H,7,10-11,13H2,1-3H3/t17-/m1/s1.
What are the key properties of (2S)-1-methyl-4-(3-phenylpropyl)-2-propan-2-yl-2,5-dihydropyrrole?
(2S)-1-methyl-4-(3-phenylpropyl)-2-propan-2-yl-2,5-dihydropyrrole has a molecular weight of 243.39 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methyl-4-(3-phenylpropyl)-2-propan-2-yl-2,5-dihydropyrrole is sourced from PubChem (CID 11991250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).