1-(4-chloro-3-methoxyphenyl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-amine

C17H27ClN2O — CID 79698269

IUPAC1-(4-chloro-3-methoxyphenyl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-amine
SMILESCCC(CC)(C(N)c1ccc(Cl)c(OC)c1)N1CCCC1
InChIInChI=1S/C17H27ClN2O/c1-4-17(5-2,20-10-6-7-11-20)16(19)13-8-9-14(18)15(12-13)21-3/h8-9,12,16H,4-7,10-11,19H2,1-3H3
InChIKeyVZIMGHGARBUBMS-UHFFFAOYSA-N
MW310.87 g/mol
LogP4.00
Rot. Bonds6

About 1-(4-chloro-3-methoxyphenyl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-amine

1-(4-chloro-3-methoxyphenyl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-amine (PubChem CID 79698269) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 1-(4-chloro-3-methoxyphenyl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-amine.

Molecular Properties

Compound Name1-(4-chloro-3-methoxyphenyl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-amine
PubChem CID79698269
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name1-(4-chloro-3-methoxyphenyl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-amine
SMILESCCC(CC)(C(N)c1ccc(Cl)c(OC)c1)N1CCCC1
InChIInChI=1S/C17H27ClN2O/c1-4-17(5-2,20-10-6-7-11-20)16(19)13-8-9-14(18)15(12-13)21-3/h8-9,12,16H,4-7,10-11,19H2,1-3H3
InChIKeyVZIMGHGARBUBMS-UHFFFAOYSA-N
XLogP4.00
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-3-methoxyphenyl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-ol
CID 79701026
(4-chloro-3-methoxyphenyl)-(4-propan-2-ylphenyl)methanamine
CID 79700112
(4-tert-butylphenyl)-(4-chloro-3-methoxyphenyl)methanamine
CID 105007084
1-(4-chloro-3-methoxyphenyl)-2-(2-chlorophenyl)ethanamine
CID 79698284
1-(4-chloro-3-methoxyphenyl)-2-methyl-2-morpholin-4-ylbutan-1-ol
CID 79700570
(4-chloro-3-methoxyphenyl)-(3,4-dimethylphenyl)methanamine
CID 105006817
(4-chloro-3-methoxyphenyl)-(3,5-dichlorophenyl)methanamine
CID 105007027
(1R)-1-(4-chloro-3-methoxyphenyl)pentan-1-amine;hydrochloride
CID 171211117
1-(4-chloro-3-methoxyphenyl)-2-cyclobutylethanamine
CID 103169066
1-(5-chloro-2-methoxyphenyl)-2-methyl-2-piperidin-1-ylbutan-1-amine
CID 79060283
(4-chloro-3-methoxyphenyl)-(4-fluorophenyl)methanamine
CID 79701060
(1S)-1-(4-chloro-3-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171230706

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methoxyphenyl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-amine?
The IUPAC name of 1-(4-chloro-3-methoxyphenyl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-amine (CID 79698269) is 1-(4-chloro-3-methoxyphenyl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-amine.
What is the SMILES notation for 1-(4-chloro-3-methoxyphenyl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-amine?
The canonical SMILES for 1-(4-chloro-3-methoxyphenyl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-amine is CCC(CC)(C(N)c1ccc(Cl)c(OC)c1)N1CCCC1.
What is the InChIKey of 1-(4-chloro-3-methoxyphenyl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-amine?
The InChIKey is VZIMGHGARBUBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-4-17(5-2,20-10-6-7-11-20)16(19)13-8-9-14(18)15(12-13)21-3/h8-9,12,16H,4-7,10-11,19H2,1-3H3.
What are the key properties of 1-(4-chloro-3-methoxyphenyl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-amine?
1-(4-chloro-3-methoxyphenyl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-amine has a molecular weight of 310.87 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methoxyphenyl)-2-ethyl-2-pyrrolidin-1-ylbutan-1-amine is sourced from PubChem (CID 79698269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).