[1-[3-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]methanol

C16H25ClN2O — CID 115965439

IUPAC[1-[3-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]methanol
SMILESCCCNC(C)c1ccc(N2CCC(CO)C2)cc1Cl
InChIInChI=1S/C16H25ClN2O/c1-3-7-18-12(2)15-5-4-14(9-16(15)17)19-8-6-13(10-19)11-20/h4-5,9,12-13,18,20H,3,6-8,10-11H2,1-2H3
InChIKeyVQJHUQFCCXRYSC-UHFFFAOYSA-N
MW296.84 g/mol
LogP3.22
Rot. Bonds6

About [1-[3-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]methanol

[1-[3-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]methanol (PubChem CID 115965439) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is [1-[3-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[3-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]methanol
PubChem CID115965439
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC Name[1-[3-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]methanol
SMILESCCCNC(C)c1ccc(N2CCC(CO)C2)cc1Cl
InChIInChI=1S/C16H25ClN2O/c1-3-7-18-12(2)15-5-4-14(9-16(15)17)19-8-6-13(10-19)11-20/h4-5,9,12-13,18,20H,3,6-8,10-11H2,1-2H3
InChIKeyVQJHUQFCCXRYSC-UHFFFAOYSA-N
XLogP3.22
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[3-chloro-4-[1-(ethylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol
CID 114798135
[1-[2-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]methanol
CID 112626005
[1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]piperidin-4-yl]methanol
CID 62909344
4-[3-chloro-4-[1-(propylamino)ethyl]phenyl]piperazine-2,6-dione
CID 66085889
2-[1-[4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol
CID 114798062
5-[3-(dimethylamino)pyrrolidin-1-yl]-2-[1-(propylamino)ethyl]phenol
CID 79591202
N-[[1-(4-bromo-3-chlorophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 107613124
N-[[1-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]ethanamine
CID 54792830
1-[3-chloro-4-[1-(methylamino)ethyl]phenyl]-4-methylpiperidin-3-ol
CID 102958882
[1-[2-[1-(ethylamino)ethyl]-4-fluorophenyl]pyrrolidin-3-yl]methanol
CID 112625992
N-[[1-(3-chloro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 55082717
1-[2-chloro-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-N-ethylethanamine
CID 104959054

Frequently Asked Questions

What is the IUPAC name of [1-[3-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [1-[3-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]methanol (CID 115965439) is [1-[3-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-[3-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [1-[3-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]methanol is CCCNC(C)c1ccc(N2CCC(CO)C2)cc1Cl.
What is the InChIKey of [1-[3-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]methanol?
The InChIKey is VQJHUQFCCXRYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O/c1-3-7-18-12(2)15-5-4-14(9-16(15)17)19-8-6-13(10-19)11-20/h4-5,9,12-13,18,20H,3,6-8,10-11H2,1-2H3.
What are the key properties of [1-[3-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]methanol?
[1-[3-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]methanol has a molecular weight of 296.84 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 115965439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).