[4-(3-aminoprop-1-ynyl)phenyl]-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone

C17H22N2O2 — CID 62478726

IUPAC[4-(3-aminoprop-1-ynyl)phenyl]-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
SMILESNCC#Cc1ccc(C(=O)N2CCCC2CCCO)cc1
InChIInChI=1S/C17H22N2O2/c18-11-1-4-14-7-9-15(10-8-14)17(21)19-12-2-5-16(19)6-3-13-20/h7-10,16,20H,2-3,5-6,11-13,18H2
InChIKeyNEBCNYJNTCMVKV-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.37
Rot. Bonds4

About [4-(3-aminoprop-1-ynyl)phenyl]-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone

[4-(3-aminoprop-1-ynyl)phenyl]-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone (PubChem CID 62478726) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is [4-(3-aminoprop-1-ynyl)phenyl]-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-aminoprop-1-ynyl)phenyl]-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
PubChem CID62478726
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name[4-(3-aminoprop-1-ynyl)phenyl]-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
SMILESNCC#Cc1ccc(C(=O)N2CCCC2CCCO)cc1
InChIInChI=1S/C17H22N2O2/c18-11-1-4-14-7-9-15(10-8-14)17(21)19-12-2-5-16(19)6-3-13-20/h7-10,16,20H,2-3,5-6,11-13,18H2
InChIKeyNEBCNYJNTCMVKV-UHFFFAOYSA-N
XLogP1.37
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-aminoprop-1-ynyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636809
[2-(hydroxymethyl)azepan-1-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 116636799
(4-amino-3-hydroxyphenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 107075139
furan-3-yl-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 62468240
[2-(3-hydroxypropyl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 62468426
[2-(3-hydroxypropyl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 62468280
(3,5-dibromophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 103932935
[4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 54882900
(3-bromo-4-fluorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 113354392
2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 62468235
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61409993
[2-(3-hydroxypropyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 63186797

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminoprop-1-ynyl)phenyl]-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(3-aminoprop-1-ynyl)phenyl]-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone (CID 62478726) is [4-(3-aminoprop-1-ynyl)phenyl]-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(3-aminoprop-1-ynyl)phenyl]-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(3-aminoprop-1-ynyl)phenyl]-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone is NCC#Cc1ccc(C(=O)N2CCCC2CCCO)cc1.
What is the InChIKey of [4-(3-aminoprop-1-ynyl)phenyl]-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone?
The InChIKey is NEBCNYJNTCMVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c18-11-1-4-14-7-9-15(10-8-14)17(21)19-12-2-5-16(19)6-3-13-20/h7-10,16,20H,2-3,5-6,11-13,18H2.
What are the key properties of [4-(3-aminoprop-1-ynyl)phenyl]-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone?
[4-(3-aminoprop-1-ynyl)phenyl]-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone has a molecular weight of 286.38 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminoprop-1-ynyl)phenyl]-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 62478726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).