6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride

C17H27ClN2O2 — CID 166174195

IUPAC6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride
SMILESCOc1ccc(C2CCCN2C(=O)CCCCCN)cc1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-21-15-10-8-14(9-11-15)16-6-5-13-19(16)17(20)7-3-2-4-12-18;/h8-11,16H,2-7,12-13,18H2,1H3;1H
InChIKeyMZEJNTQKLLTUDR-UHFFFAOYSA-N
MW326.87 g/mol
LogP3.30
Rot. Bonds7

About 6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride

6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride (PubChem CID 166174195) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is 6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride.

Molecular Properties

Compound Name6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride
PubChem CID166174195
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC Name6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride
SMILESCOc1ccc(C2CCCN2C(=O)CCCCCN)cc1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-21-15-10-8-14(9-11-15)16-6-5-13-19(16)17(20)7-3-2-4-12-18;/h8-11,16H,2-7,12-13,18H2,1H3;1H
InChIKeyMZEJNTQKLLTUDR-UHFFFAOYSA-N
XLogP3.30
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one
CID 60936893
7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one
CID 119695933
5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 60953629
6-amino-1-(2-phenylpyrrolidin-1-yl)hexan-1-one
CID 43579532
7-amino-1-[2-(4-fluorophenyl)piperidin-1-yl]heptan-1-one;hydrochloride
CID 119810095
7-amino-1-(2-phenylazepan-1-yl)heptan-1-one
CID 119737777
2-(4-chlorophenyl)-1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 94457878
1-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 94041150
1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one
CID 119695939
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94457866
7-amino-1-(2-thiophen-3-ylpyrrolidin-1-yl)heptan-1-one
CID 54871536
3-(2-fluorophenyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 46421185

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride?
The IUPAC name of 6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride (CID 166174195) is 6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride.
What is the SMILES notation for 6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride?
The canonical SMILES for 6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride is COc1ccc(C2CCCN2C(=O)CCCCCN)cc1.Cl.
What is the InChIKey of 6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride?
The InChIKey is MZEJNTQKLLTUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.ClH/c1-21-15-10-8-14(9-11-15)16-6-5-13-19(16)17(20)7-3-2-4-12-18;/h8-11,16H,2-7,12-13,18H2,1H3;1H.
What are the key properties of 6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride?
6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride has a molecular weight of 326.87 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride is sourced from PubChem (CID 166174195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).