2-[1-[4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol

C17H28N2O — CID 114798062

IUPAC2-[1-[4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol
SMILESCCCNC(C)c1ccc(N2CCC(CCO)C2)cc1
InChIInChI=1S/C17H28N2O/c1-3-10-18-14(2)16-4-6-17(7-5-16)19-11-8-15(13-19)9-12-20/h4-7,14-15,18,20H,3,8-13H2,1-2H3
InChIKeyXBRQBKOVHZFVEC-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.96
Rot. Bonds7

About 2-[1-[4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol

2-[1-[4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol (PubChem CID 114798062) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 2-[1-[4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[1-[4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol
PubChem CID114798062
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name2-[1-[4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol
SMILESCCCNC(C)c1ccc(N2CCC(CCO)C2)cc1
InChIInChI=1S/C17H28N2O/c1-3-10-18-14(2)16-4-6-17(7-5-16)19-11-8-15(13-19)9-12-20/h4-7,14-15,18,20H,3,8-13H2,1-2H3
InChIKeyXBRQBKOVHZFVEC-UHFFFAOYSA-N
XLogP2.96
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-methylphenyl)pyrrolidin-3-yl]ethanol
CID 117028445
[1-[4-[1-(ethylamino)ethyl]phenyl]piperidin-3-yl]methanol
CID 43590380
N-[1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]ethyl]propan-1-amine
CID 62936571
1-[4-[1-(ethylamino)ethyl]phenyl]pyrrolidin-3-ol
CID 55130210
2-[1-[3-chloro-4-[1-(ethylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol
CID 114798135
[1-[3-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]methanol
CID 115965439
N-[1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]ethyl]propan-1-amine
CID 43585360
N-[1-[4-(2-ethylmorpholin-4-yl)phenyl]ethyl]propan-1-amine
CID 43562789
2-[1-(4-chlorophenyl)pyrrolidin-3-yl]ethanol
CID 83981447
N-[1-[4-(3-tert-butylazetidin-1-yl)phenyl]ethyl]propan-1-amine
CID 79686737
[1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]piperidin-4-yl]methanol
CID 62909344
N-[1-[4-(2-methylazetidin-1-yl)phenyl]ethyl]propan-1-amine
CID 79687163

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol?
The IUPAC name of 2-[1-[4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol (CID 114798062) is 2-[1-[4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 2-[1-[4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol?
The canonical SMILES for 2-[1-[4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol is CCCNC(C)c1ccc(N2CCC(CCO)C2)cc1.
What is the InChIKey of 2-[1-[4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol?
The InChIKey is XBRQBKOVHZFVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-3-10-18-14(2)16-4-6-17(7-5-16)19-11-8-15(13-19)9-12-20/h4-7,14-15,18,20H,3,8-13H2,1-2H3.
What are the key properties of 2-[1-[4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol?
2-[1-[4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol has a molecular weight of 276.42 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 114798062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).